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]+ 489.35748 221.5
[M+Na]+ 511.33942 222.2
[M-H]- 487.34292 223.7
[M+NH4]+ 506.38402 234.4
[M+K]+ 527.31336 218.3
[M+H-H2O]+ 471.34746 217.3
[M+HCOO]- 533.34840 226.4
[M+CH3COO]- 547.36405 241.4
[M+Na-2H]- 509.32487 210.7
[M]+ 488.34965 219.2
[M]- 488.35075 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.