PubChemLite - 6-[(2s,3s,4r,6r)-6-[[(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (C44H80N2O18)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC3C(C(C(C(O3)C(=O)O)O)O)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)C)O)(C)O

InChI

InChI=1S/C44H80N2O18/c1-15-27-44(10,56)35(51)24(6)46(13)19-20(2)17-42(8,55)36(63-40-29(47)26(45(11)12)16-21(3)58-40)22(4)33(23(5)39(54)60-27)61-28-18-43(9,57-14)37(25(7)59-28)64-41-32(50)30(48)31(49)34(62-41)38(52)53/h20-37,40-41,47-51,55-56H,15-19H2,1-14H3,(H,52,53)/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30?,31?,32?,33+,34?,35-,36-,37+,40+,41?,42-,43-,44-/m1/s1

InChIKey

WDIRTHOMDDVSAG-JJAHXMJSSA-N

Compound name

6-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	925.547876	289.0
[M+Na]+	947.529818	291.4
[M-H]-	923.533324	285.1
[M+NH4]+	942.574423	288.6
[M+K]+	963.503758	273.7
[M+H-H2O]+	907.537860	276.9
[M+HCOO]-	969.538801	289.4
[M+CH3COO]-	983.554451	292.2
[M+Na-2H]-	945.515266	318.5
[M]+	924.54005142	293.1
[M]-	924.54114858	293.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

925.547876

289.0

[M+Na]+

947.529818

291.4

[M-H]-

923.533324

285.1

[M+NH4]+

942.574423

288.6

[M+K]+

963.503758

273.7

[M+H-H2O]+

907.537860

276.9

[M+HCOO]-

969.538801

289.4

[M+CH3COO]-

983.554451

292.2

[M+Na-2H]-

945.515266

318.5

[M]+

924.54005142

293.1

[M]-

924.54114858

293.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6-[(2s,3s,4r,6r)-6-[[(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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