CID 45048645

2-(3-aco-dimethyl-12-oxo-cyclopenta(a)phenanthren-17-yl)-propionic acid me ester

Structural Information

Molecular Formula
C25H38O5
SMILES
CC(C1CCC2C1(C(=O)CC3C2CCC4C3(CC[C@H](C4)OC(=O)C)C)C)C(=O)OC
InChI
InChI=1S/C25H38O5/c1-14(23(28)29-5)19-8-9-20-18-7-6-16-12-17(30-15(2)26)10-11-24(16,3)21(18)13-22(27)25(19,20)4/h14,16-21H,6-13H2,1-5H3/t14?,16?,17-,18?,19?,20?,21?,24?,25?/m1/s1
InChIKey
KCWRJZPEFSQWMV-QZVMTBLISA-N
Compound name
methyl 2-[(3R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2719 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.27918 202.8
[M+Na]+ 441.26112 205.0
[M-H]- 417.26462 205.7
[M+NH4]+ 436.30572 221.3
[M+K]+ 457.23506 201.7
[M+H-H2O]+ 401.26916 197.4
[M+HCOO]- 463.27010 207.9
[M+CH3COO]- 477.28575 229.7
[M+Na-2H]- 439.24657 197.5
[M]+ 418.27135 199.1
[M]- 418.27245 199.1
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.