CID 45273389

11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,22z-dien-9-one.

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@H](/C=C\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/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-35-21(5)31)23-17-27(33)26-16-22(32)12-13-30(26,7)28(23)34/h8-9,17-20,22,24-27,32-33H,10-16H2,1-7H3/b9-8-/t19?,20-,22+,24-,25+,26-,27+,29-,30+/m1/s1
InChIKey
FROIKMSNOWQOFC-XZWVTAEMSA-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]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.3502 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 221.5
[M+Na]+ 511.339418 222.2
[M-H]- 487.342924 223.7
[M+NH4]+ 506.384023 234.4
[M+K]+ 527.313358 218.3
[M+H-H2O]+ 471.347460 217.3
[M+HCOO]- 533.348401 226.4
[M+CH3COO]- 547.364051 241.4
[M+Na-2H]- 509.324866 210.7
[M]+ 488.34965142 219.2
[M]- 488.35074858 219.2
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.