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 198.0
[M+Na]+ 393.27639 200.6
[M-H]- 369.27989 201.3
[M+NH4]+ 388.32099 218.5
[M+K]+ 409.25033 195.2
[M+H-H2O]+ 353.28443 190.7
[M+HCOO]- 415.28537 206.4
[M+CH3COO]- 429.30102 220.9
[M+Na-2H]- 391.26184 195.1
[M]+ 370.28662 193.7
[M]- 370.28772 193.7
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.