PubChemLite - 6-[[(2r,3r,4r,5r,7r,9r,10r,11s,12s,13r)-10-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-12-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (C43H75NO19)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)OC4C(C(C(C(O4)C(=O)O)O)O)O)(C)O

InChI

InChI=1S/C43H75NO19/c1-14-25-43(10,55)36(63-40-31(49)29(47)30(48)33(61-40)37(51)52)20(4)27(45)18(2)16-41(8,54)35(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(53)59-25)60-26-17-42(9,56-13)34(50)23(7)58-26/h18-26,28-36,39-40,46-50,54-55H,14-17H2,1-13H3,(H,51,52)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29?,30?,31?,32+,33?,34+,35-,36-,39+,40?,41-,42-,43-/m1/s1

InChIKey

DJXBEIKZUXIDOT-TUNMQHMSSA-N

Compound name

6-[[(2R,3R,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-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]+	910.500626	287.2
[M+Na]+	932.482568	289.6
[M-H]-	908.486074	284.9
[M+NH4]+	927.527173	287.3
[M+K]+	948.456508	273.2
[M+H-H2O]+	892.490610	276.3
[M+HCOO]-	954.491551	288.2
[M+CH3COO]-	968.507201	291.1
[M+Na-2H]-	930.468016	318.9
[M]+	909.49280142	291.5
[M]-	909.49389858	291.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

910.500626

287.2

[M+Na]+

932.482568

289.6

[M-H]-

908.486074

284.9

[M+NH4]+

927.527173

287.3

[M+K]+

948.456508

273.2

[M+H-H2O]+

892.490610

276.3

[M+HCOO]-

954.491551

288.2

[M+CH3COO]-

968.507201

291.1

[M+Na-2H]-

930.468016

318.9

[M]+

909.49280142

291.5

[M]-

909.49389858

291.5

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

6-[[(2r,3r,4r,5r,7r,9r,10r,11s,12s,13r)-10-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-12-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe