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 210.0
[M+Na]+ 524.26525 210.4
[M+NH4]+ 519.30985 216.2
[M+K]+ 540.23919 205.6
[M-H]- 500.26875 206.4
[M+Na-2H]- 522.25070 207.0
[M]+ 501.27548 209.0
[M]- 501.27658 209.0
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.