PubChemLite - 6-[(2s,3r,4s,6r)-4-(dimethylamino)-2-[[(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-14-ethyl-12,13-dihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (C44H77NO19)

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)OC4C(C(C(C(O4)C(=O)O)O)O)O)(C)OC)C)C)O)(C)O

InChI

InChI=1S/C44H77NO19/c1-15-26-44(10,55)35(50)21(4)28(46)19(2)17-43(9,57-14)37(22(5)32(23(6)39(54)60-26)61-27-18-42(8,56-13)36(51)24(7)59-27)64-41-33(25(45(11)12)16-20(3)58-41)62-40-31(49)29(47)30(48)34(63-40)38(52)53/h19-27,29-37,40-41,47-51,55H,15-18H2,1-14H3,(H,52,53)/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29?,30?,31?,32+,33-,34?,35-,36+,37-,40?,41+,42-,43-,44-/m1/s1

InChIKey

GYOORGQFJGHPFV-GMAVAHGFSA-N

Compound name

6-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-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]+	924.516276	290.1
[M+Na]+	946.498218	292.5
[M-H]-	922.501724	287.9
[M+NH4]+	941.542823	290.2
[M+K]+	962.472158	275.4
[M+H-H2O]+	906.506260	279.1
[M+HCOO]-	968.507201	291.0
[M+CH3COO]-	982.522851	293.8
[M+Na-2H]-	944.483666	321.7
[M]+	923.50845142	294.6
[M]-	923.50954858	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

924.516276

290.1

[M+Na]+

946.498218

292.5

[M-H]-

922.501724

287.9

[M+NH4]+

941.542823

290.2

[M+K]+

962.472158

275.4

[M+H-H2O]+

906.506260

279.1

[M+HCOO]-

968.507201

291.0

[M+CH3COO]-

982.522851

293.8

[M+Na-2H]-

944.483666

321.7

[M]+

923.50845142

294.6

[M]-

923.50954858

294.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe