CID 9547310

(5z,7e)-(1s,3r)-9,10-seco-23-thia-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C26H42O3S
SMILES
C[C@H](CSCC(C)(C)O)[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/C26H42O3S/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
InChIKey
QNEWRBHWHUMBFL-ZPURXJTESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropyl)sulfanylpropan-2-yl]-7a-methyl-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

434.28546 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.29274 209.6
[M+Na]+ 457.27468 209.9
[M-H]- 433.27818 209.8
[M+NH4]+ 452.31928 222.6
[M+K]+ 473.24862 202.8
[M+H-H2O]+ 417.28272 205.6
[M+HCOO]- 479.28366 209.2
[M+CH3COO]- 493.29931 223.8
[M+Na-2H]- 455.26013 201.4
[M]+ 434.28491 203.1
[M]- 434.28601 203.1
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.