4-(10,13-dimethyl-1h-cyclopenta(a)phenanthren-17-yl)-pentanoic acid me ester (C25H38O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	371.294446	198.0
[M+Na]+	393.276388	200.6
[M-H]-	369.279894	201.3
[M+NH4]+	388.320993	218.5
[M+K]+	409.250328	195.2
[M+H-H2O]+	353.284430	190.7
[M+HCOO]-	415.285371	206.4
[M+CH3COO]-	429.301021	220.9
[M+Na-2H]-	391.261836	195.1
[M]+	370.28662142	193.7
[M]-	370.28771858	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.294446

198.0

[M+Na]+

393.276388

200.6

[M-H]-

369.279894

201.3

[M+NH4]+

388.320993

218.5

[M+K]+

409.250328

195.2

[M+H-H2O]+

353.284430

190.7

[M+HCOO]-

415.285371

206.4

[M+CH3COO]-

429.301021

220.9

[M+Na-2H]-

391.261836

195.1

[M]+

370.28662142

193.7

[M]-

370.28771858

193.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe