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]+ 461.32616 214.0
[M+Na]+ 483.30810 215.9
[M-H]- 459.31160 216.6
[M+NH4]+ 478.35270 228.2
[M+K]+ 499.28204 211.7
[M+H-H2O]+ 443.31614 209.6
[M+HCOO]- 505.31708 220.6
[M+CH3COO]- 519.33273 234.7
[M+Na-2H]- 481.29355 205.1
[M]+ 460.31833 211.6
[M]- 460.31943 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.