CID 5283691

(6e)-(8s)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@]2(/C=C/C3=CC(=O)CCC3=C)O)C
InChI
InChI=1S/C27H42O3/c1-19-9-10-22(28)18-21(19)13-17-27(30)16-7-15-26(5)23(11-12-24(26)27)20(2)8-6-14-25(3,4)29/h13,17-18,20,23-24,29-30H,1,6-12,14-16H2,2-5H3/b17-13+/t20-,23-,24-,26-,27+/m1/s1
InChIKey
CIYNDEHOHLAUJG-BBMMVLKRSA-N
Compound name
3-[(E)-2-[(1R,3aR,4S,7aR)-4-hydroxy-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]ethenyl]-4-methylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 206.8
[M+Na]+ 437.30262 208.6
[M-H]- 413.30612 209.1
[M+NH4]+ 432.34722 222.6
[M+K]+ 453.27656 202.2
[M+H-H2O]+ 397.31066 201.9
[M+HCOO]- 459.31160 213.9
[M+CH3COO]- 473.32725 224.0
[M+Na-2H]- 435.28807 202.1
[M]+ 414.31285 201.0
[M]- 414.31395 201.0
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.