CID 4460442

Aco-di-me-oxo-tetradecahydro-cyclopenta(a)phenanthren-yl-pentanoic acid me ester

Structural Information

Molecular Formula
C27H40O5
SMILES
CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4=CC(=O)CCC34C)OC(=O)C)C
InChI
InChI=1S/C27H40O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h14,16,20-24H,6-13,15H2,1-5H3
InChIKey
SUISKBUAOOSHAW-UHFFFAOYSA-N
Compound name
methyl 4-(12-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.28757 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 210.2
[M+Na]+ 467.27679 216.1
[M+NH4]+ 462.32139 219.3
[M+K]+ 483.25073 208.7
[M-H]- 443.28029 210.3
[M+Na-2H]- 465.26224 209.0
[M]+ 444.28702 210.9
[M]- 444.28812 210.9
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.