CID 52931501

28-nor-3-oxo-witha-1,4-dienolide

Structural Information

Molecular Formula
C27H38O3
SMILES
CC1CCC(OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C
InChI
InChI=1S/C27H38O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h11,13,15-17,20-24H,5-10,12,14H2,1-4H3/t16?,17-,20-,21+,22-,23-,24?,26-,27+/m0/s1
InChIKey
OIROZVSBVQAEPT-NQWODNNOSA-N
Compound name
6-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.2821 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.28938 203.2
[M+Na]+ 433.27132 206.5
[M-H]- 409.27482 210.2
[M+NH4]+ 428.31592 220.6
[M+K]+ 449.24526 201.5
[M+H-H2O]+ 393.27936 194.9
[M+HCOO]- 455.28030 208.2
[M+CH3COO]- 469.29595 210.1
[M+Na-2H]- 431.25677 198.5
[M]+ 410.28155 196.0
[M]- 410.28265 196.0
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.