CID 70697262

Tauronorcholate

Structural Information

Molecular Formula
C25H43NO7S
SMILES
C[C@H](CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C25H43NO7S/c1-14(10-22(30)26-8-9-34(31,32)33)17-4-5-18-23-19(13-21(29)25(17,18)3)24(2)7-6-16(27)11-15(24)12-20(23)28/h14-21,23,27-29H,4-13H2,1-3H3,(H,26,30)(H,31,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey
FLCYLDUFOVBENV-SRNOMOOLSA-N
Compound name
2-[[(3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

501.27603 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.28331 212.0
[M+Na]+ 524.26525 211.4
[M-H]- 500.26875 208.2
[M+NH4]+ 519.30985 224.4
[M+K]+ 540.23919 208.1
[M+H-H2O]+ 484.27329 210.2
[M+HCOO]- 546.27423 206.9
[M+CH3COO]- 560.28988 236.8
[M+Na-2H]- 522.25070 211.1
[M]+ 501.27548 208.3
[M]- 501.27658 208.3
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.