PubChemLite - Taurohyodeoxycholic acid (C26H45NO6S)

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]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1

InChIKey

HMXPOCDLAFAFNT-BHYUGXBJSA-N

Compound name

2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-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]+	500.30403	212.8
[M+Na]+	522.28597	213.6
[M+NH4]+	517.33057	219.7
[M+K]+	538.25991	207.5
[M-H]-	498.28947	210.0
[M+Na-2H]-	520.27142	210.4
[M]+	499.29620	212.1
[M]-	499.29730	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.30403

212.8

[M+Na]+

522.28597

213.6

[M+NH4]+

517.33057

219.7

[M+K]+

538.25991

207.5

[M-H]-

498.28947

210.0

[M+Na-2H]-

520.27142

210.4

[M]+

499.29620

212.1

[M]-

499.29730

212.1

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

Taurohyodeoxycholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe