CID 85671

3,20-dioxopregn-4-en-21-yl 3-phenylpropanoate

Structural Information

Molecular Formula
C30H38O4
SMILES
CC12CCC3C(C1CCC2C(=O)COC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C
InChI
InChI=1S/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3
InChIKey
WPQKMAWYKDSBAX-UHFFFAOYSA-N
Compound name
[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

462.277 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.28428 217.9
[M+Na]+ 485.26622 219.4
[M-H]- 461.26972 223.7
[M+NH4]+ 480.31082 233.6
[M+K]+ 501.24016 213.4
[M+H-H2O]+ 445.27426 208.3
[M+HCOO]- 507.27520 224.9
[M+CH3COO]- 521.29085 236.0
[M+Na-2H]- 483.25167 213.3
[M]+ 462.27645 213.0
[M]- 462.27755 213.0
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.