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 218.4
[M+Na]+ 602.24282 216.5
[M+NH4]+ 597.28742 222.8
[M+K]+ 618.21676 211.9
[M-H]- 578.24632 212.9
[M+Na-2H]- 600.22827 216.6
[M]+ 579.25305 216.9
[M]- 579.25415 216.9
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.