CID 21252302

3alpha-sulfotaurodeoxycholate

Structural Information

Molecular Formula
C26H45NO9S2
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKey
UCVGCHGIKFWAGH-VAYUFCLWSA-N
Compound name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfooxy-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.2536 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.26088 221.1
[M+Na]+ 602.24282 218.1
[M-H]- 578.24632 216.2
[M+NH4]+ 597.28742 230.1
[M+K]+ 618.21676 216.4
[M+H-H2O]+ 562.25086 220.5
[M+HCOO]- 624.25180 211.6
[M+CH3COO]- 638.26745 247.3
[M+Na-2H]- 600.22827 226.7
[M]+ 579.25305 222.0
[M]- 579.25415 222.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.