PubChemLite - Methyl cholate (C25H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)OC)[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/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1

InChIKey

DLYVTEULDNMQAR-SRNOMOOLSA-N

Compound name

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]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]+	423.31050	206.6
[M+Na]+	445.29244	208.2
[M-H]-	421.29594	205.7
[M+NH4]+	440.33704	223.4
[M+K]+	461.26638	203.5
[M+H-H2O]+	405.30048	202.2
[M+HCOO]-	467.30142	207.7
[M+CH3COO]-	481.31707	225.7
[M+Na-2H]-	443.27789	200.7
[M]+	422.30267	200.3
[M]-	422.30377	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.31050

206.6

[M+Na]+

445.29244

208.2

[M-H]-

421.29594

205.7

[M+NH4]+

440.33704

223.4

[M+K]+

461.26638

203.5

[M+H-H2O]+

405.30048

202.2

[M+HCOO]-

467.30142

207.7

[M+CH3COO]-

481.31707

225.7

[M+Na-2H]-

443.27789

200.7

[M]+

422.30267

200.3

[M]-

422.30377

200.3

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

Methyl cholate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe