CID 10367008

24-nor-9,11-seco-11-acetoxy-3,6-dihydroxycholest-7,22-dien-9-one

Structural Information

Molecular Formula
C28H44O5
SMILES
C[C@H](/C=C/C(C)C)[C@H]1CC[C@H]([C@]1(C)CCOC(=O)C)C2=C[C@@H]([C@H]3C[C@H](CC[C@@]3(C2=O)C)O)O
InChI
InChI=1S/C28H44O5/c1-17(2)7-8-18(3)22-9-10-23(27(22,5)13-14-33-19(4)29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,16-18,20,22-25,30-31H,9-15H2,1-6H3/b8-7+/t18-,20+,22-,23+,24-,25+,27-,28+/m1/s1
InChIKey
HURHMFSVMAENRK-NQZWFRJXSA-N
Compound name
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(E,2R)-5-methylhex-3-en-2-yl]cyclopentyl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

460.31888 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.326156 214.0
[M+Na]+ 483.308098 215.9
[M-H]- 459.311604 216.6
[M+NH4]+ 478.352703 228.2
[M+K]+ 499.282038 211.7
[M+H-H2O]+ 443.316140 209.6
[M+HCOO]- 505.317081 220.6
[M+CH3COO]- 519.332731 234.7
[M+Na-2H]- 481.293546 205.1
[M]+ 460.31833142 211.6
[M]- 460.31942858 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.