PubChemLite - Chenodeoxycholic acid diacetate methyl ester (C29H46O6)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C

InChI

InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1

InChIKey

ZKHVKSAMEUAGEN-JSWGAMEVSA-N

Compound name

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

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]+	491.33672	221.9
[M+Na]+	513.31866	221.8
[M-H]-	489.32216	223.8
[M+NH4]+	508.36326	237.2
[M+K]+	529.29260	219.3
[M+H-H2O]+	473.32670	216.4
[M+HCOO]-	535.32764	224.6
[M+CH3COO]-	549.34329	243.5
[M+Na-2H]-	511.30411	214.1
[M]+	490.32889	220.3
[M]-	490.32999	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.33672

221.9

[M+Na]+

513.31866

221.8

[M-H]-

489.32216

223.8

[M+NH4]+

508.36326

237.2

[M+K]+

529.29260

219.3

[M+H-H2O]+

473.32670

216.4

[M+HCOO]-

535.32764

224.6

[M+CH3COO]-

549.34329

243.5

[M+Na-2H]-

511.30411

214.1

[M]+

490.32889

220.3

[M]-

490.32999

220.3

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

Chenodeoxycholic acid diacetate methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe