CID 5283690

(6z)-(3s)-3,25-dihydroxy-9,10-seco-5(10),6,8-cholestatrien-1-one

Structural Information

Molecular Formula
C27H42O3
SMILES
CC1=C(C[C@@H](CC1=O)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C
InChI
InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-24,28,30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22+,23-,24+,27-/m1/s1
InChIKey
FKHXIOLWTIFLGY-CFOFIPSRSA-N
Compound name
(5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 207.7
[M+Na]+ 437.30262 209.9
[M-H]- 413.30612 210.5
[M+NH4]+ 432.34722 221.9
[M+K]+ 453.27656 203.9
[M+H-H2O]+ 397.31066 202.2
[M+HCOO]- 459.31160 216.0
[M+CH3COO]- 473.32725 226.0
[M+Na-2H]- 435.28807 201.9
[M]+ 414.31285 204.0
[M]- 414.31395 204.0
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.