CID 53477754

3-sulfocholyltaurine

Structural Information

Molecular Formula
C26H45NO10S2
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C
InChI
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1
InChIKey
LKTXOQJJFLAZRW-XVBIMYNNSA-N
Compound name
2-[[(4R)-4-[(3R,5R,7R,10S,12S,13R)-7,12-dihydroxy-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
3
Annotation Hits

0
References

7
Patents

595.2485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25578 221.4
[M+Na]+ 618.23772 218.0
[M-H]- 594.24122 215.1
[M+NH4]+ 613.28232 229.0
[M+K]+ 634.21166 216.7
[M+H-H2O]+ 578.24576 221.4
[M+HCOO]- 640.24670 210.4
[M+CH3COO]- 654.26235 249.5
[M+Na-2H]- 616.22317 227.5
[M]+ 595.24795 222.5
[M]- 595.24905 222.5
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

patents stripe