CID 9547291

(5z,7e)-(1s,3r)-24-methylsulfonyl-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C25H40O4S
SMILES
C[C@H](CCCS(=O)(=O)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C25H40O4S/c1-17(7-6-14-30(4,28)29)22-11-12-23-19(8-5-13-25(22,23)3)9-10-20-15-21(26)16-24(27)18(20)2/h9-10,17,21-24,26-27H,2,5-8,11-16H2,1,3-4H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-/m1/s1
InChIKey
IRUYUHAKUCMYEC-COOBJOAZSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.26474 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.27202 207.3
[M+Na]+ 459.25396 208.7
[M-H]- 435.25746 209.1
[M+NH4]+ 454.29856 220.7
[M+K]+ 475.22790 202.0
[M+H-H2O]+ 419.26200 203.1
[M+HCOO]- 481.26294 209.2
[M+CH3COO]- 495.27859 224.0
[M+Na-2H]- 457.23941 200.2
[M]+ 436.26419 202.3
[M]- 436.26529 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.