CID 9547661

(7e)-(1s)-19-nor-22-oxa-9,10-seco-5,7-cholestadiene-1,25-diol

Structural Information

Molecular Formula
C25H42O3
SMILES
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCC[C@@H](C3)O)C)OCCC(C)(C)O
InChI
InChI=1S/C25H42O3/c1-18(28-16-15-24(2,3)27)22-12-13-23-20(8-6-14-25(22,23)4)11-10-19-7-5-9-21(26)17-19/h10-11,18,21-23,26-27H,5-9,12-17H2,1-4H3/b19-10-,20-11+/t18-,21-,22+,23-,25+/m0/s1
InChIKey
RTFHONCBOHAFCK-UTLSPHFGSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.3134 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.32068 203.5
[M+Na]+ 413.30262 203.0
[M-H]- 389.30612 205.1
[M+NH4]+ 408.34722 218.0
[M+K]+ 429.27656 197.4
[M+H-H2O]+ 373.31066 197.8
[M+HCOO]- 435.31160 209.6
[M+CH3COO]- 449.32725 217.7
[M+Na-2H]- 411.28807 197.8
[M]+ 390.31285 195.3
[M]- 390.31395 195.3
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.