PubChemLite - Cholylsarcosine (C27H45NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,25+,26+,27-/m1/s1

InChIKey

DRRMEMPJCIGHMB-ZNLOGFMMSA-N

Compound name

2-[methyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic 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]+	480.33196	214.4
[M+Na]+	502.31390	215.8
[M+NH4]+	497.35850	221.3
[M+K]+	518.28784	211.8
[M-H]-	478.31740	212.4
[M+Na-2H]-	500.29935	210.1
[M]+	479.32413	213.5
[M]-	479.32523	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.33196

214.4

[M+Na]+

502.31390

215.8

[M+NH4]+

497.35850

221.3

[M+K]+

518.28784

211.8

[M-H]-

478.31740

212.4

[M+Na-2H]-

500.29935

210.1

[M]+

479.32413

213.5

[M]-

479.32523

213.5

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

Cholylsarcosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe