CID 9547300

(5e,7e)-(1r)-9,10-seco-3-thia-5,7,10(19)-cholestatriene-1,25-diol

Structural Information

Molecular Formula
C26H42O2S
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CSC[C@@H](C3=C)O)C
InChI
InChI=1S/C26H42O2S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11-21-16-29-17-24(27)19(21)2/h10-11,18,22-24,27-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,24+,26-/m1/s1
InChIKey
PPIYXHMVYOAFHJ-MZTLAJJJSA-N
Compound name
(3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenethian-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.29056 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.29784 207.3
[M+Na]+ 441.27978 207.5
[M-H]- 417.28328 208.7
[M+NH4]+ 436.32438 221.6
[M+K]+ 457.25372 200.4
[M+H-H2O]+ 401.28782 202.6
[M+HCOO]- 463.28876 208.3
[M+CH3COO]- 477.30441 222.5
[M+Na-2H]- 439.26523 199.4
[M]+ 418.29001 200.7
[M]- 418.29111 200.7
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.