7beta-oh-tau-cholanic acid (C26H45NO5S)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4[C@@]3(CCCC4)C)O)C

InChI

InChI=1S/C26H45NO5S/c1-17(7-10-23(29)27-14-15-33(30,31)32)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-5-4-6-18(25)16-22(24)28/h17-22,24,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19-,20+,21+,22+,24+,25+,26-/m1/s1

InChIKey

FQXGAETVDKJVFL-XROGZMMISA-N

Compound name

2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-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]ethanesulfonic 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]+	484.309126	213.2
[M+Na]+	506.291068	212.2
[M-H]-	482.294574	211.6
[M+NH4]+	501.335673	227.6
[M+K]+	522.265008	208.0
[M+H-H2O]+	466.299110	209.6
[M+HCOO]-	528.300051	210.6
[M+CH3COO]-	542.315701	235.9
[M+Na-2H]-	504.276516	211.7
[M]+	483.30130142	209.2
[M]-	483.30239858	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.309126

213.2

[M+Na]+

506.291068

212.2

[M-H]-

482.294574

211.6

[M+NH4]+

501.335673

227.6

[M+K]+

522.265008

208.0

[M+H-H2O]+

466.299110

209.6

[M+HCOO]-

528.300051

210.6

[M+CH3COO]-

542.315701

235.9

[M+Na-2H]-

504.276516

211.7

[M]+

483.30130142

209.2

[M]-

483.30239858

209.2

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

7beta-oh-tau-cholanic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe