CID 45048680

4-(10,13-dimethyl-1h-cyclopenta(a)phenanthren-17-yl)-pentanoic acid me ester

Structural Information

Molecular Formula
C25H38O2
SMILES
C[C@H](CCC(=O)OC)C1CCC2C1(C=CC3C2CCC4C3(CCC=C4)C)C
InChI
InChI=1S/C25H38O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h5,7,14,16-22H,6,8-13,15H2,1-4H3/t17-,18?,19?,20?,21?,22?,24?,25?/m1/s1
InChIKey
OZFUSVFBHIPUTK-FWEGCFLISA-N
Compound name
methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.28717 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.29445 197.0
[M+Na]+ 393.27639 205.5
[M+NH4]+ 388.32099 209.0
[M+K]+ 409.25033 195.4
[M-H]- 369.27989 199.6
[M+Na-2H]- 391.26184 199.0
[M]+ 370.28662 199.1
[M]- 370.28772 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.