CID 73427208

(9s,10s,13r,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1h-cyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C28H40O2
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@]3(CC[C@]12C)O)C
InChI
InChI=1S/C28H40O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-25-10-9-21-17-22(29)13-14-27(21,6)28(25,30)16-15-26(23,24)5/h7-10,17-20,23,30H,11-16H2,1-6H3/b8-7+/t19-,20+,23+,26+,27-,28+/m0/s1
InChIKey
LBXKEOXMPCWMHO-NSUHRAOKSA-N
Compound name
(9S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.30283 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.31011 206.2
[M+Na]+ 431.29205 210.3
[M-H]- 407.29555 208.8
[M+NH4]+ 426.33665 226.8
[M+K]+ 447.26599 203.6
[M+H-H2O]+ 391.30009 200.0
[M+HCOO]- 453.30103 212.7
[M+CH3COO]- 467.31668 228.0
[M+Na-2H]- 429.27750 202.2
[M]+ 408.30228 202.4
[M]- 408.30338 202.4
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.