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]+ 419.279176 202.8
[M+Na]+ 441.261118 205.0
[M-H]- 417.264624 205.7
[M+NH4]+ 436.305723 221.3
[M+K]+ 457.235058 201.7
[M+H-H2O]+ 401.269160 197.4
[M+HCOO]- 463.270101 207.9
[M+CH3COO]- 477.285751 229.7
[M+Na-2H]- 439.246566 197.5
[M]+ 418.27135142 199.1
[M]- 418.27244858 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.