CID 101789954

(9s,10s,13r,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-10,13-dimethyl-1,2,11,12,16,17-hexahydrocyclopenta[a]phenanthrene-3,15-dione

Structural Information

Molecular Formula
C28H38O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC(=O)C2=C3C=CC4=CC(=O)CC[C@@]4([C@]3(CC[C@]12C)O)C
InChI
InChI=1S/C28H38O3/c1-17(2)18(3)7-8-19(4)23-16-24(30)25-22-10-9-20-15-21(29)11-12-27(20,6)28(22,31)14-13-26(23,25)5/h7-10,15,17-19,23,31H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23+,26+,27-,28+/m0/s1
InChIKey
PUAPOLUQVUHYJA-VKDITDTOSA-N
Compound name
(9S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-10,13-dimethyl-1,2,11,12,16,17-hexahydrocyclopenta[a]phenanthrene-3,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.2821 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.28938 206.2
[M+Na]+ 445.27132 211.2
[M-H]- 421.27482 209.0
[M+NH4]+ 440.31592 226.3
[M+K]+ 461.24526 204.9
[M+H-H2O]+ 405.27936 200.5
[M+HCOO]- 467.28030 212.9
[M+CH3COO]- 481.29595 230.8
[M+Na-2H]- 443.25677 202.3
[M]+ 422.28155 203.6
[M]- 422.28265 203.6
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.