CID 121933

Taurodehydrocholate

Structural Information

Molecular Formula
C26H39NO7S
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C26H39NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1
InChIKey
UBDJSBRKNHQFPD-PYGYYAGESA-N
Compound name
2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

129
Patents

509.24472 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.25200 213.5
[M+Na]+ 532.23394 214.5
[M-H]- 508.23744 213.7
[M+NH4]+ 527.27854 227.4
[M+K]+ 548.20788 211.1
[M+H-H2O]+ 492.24198 210.5
[M+HCOO]- 554.24292 213.1
[M+CH3COO]- 568.25857 243.4
[M+Na-2H]- 530.21939 212.9
[M]+ 509.24417 213.0
[M]- 509.24527 213.0
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

patents stripe