PubChemLite - 4-methyl estradiol 17-valerate (C24H34O3)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4C)O)C

InChI

InChI=1S/C24H34O3/c1-4-5-6-23(26)27-22-12-10-20-19-8-7-16-15(2)21(25)11-9-17(16)18(19)13-14-24(20,22)3/h9,11,18-20,22,25H,4-8,10,12-14H2,1-3H3/t18-,19-,20+,22+,24+/m1/s1

InChIKey

HYULKAMCRUYZJT-KVMFQRFPSA-N

Compound name

[(8R,9S,13S,14S,17S)-3-hydroxy-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	371.25808	194.2
[M+Na]+	393.24002	198.7
[M-H]-	369.24352	197.3
[M+NH4]+	388.28462	212.8
[M+K]+	409.21396	192.9
[M+H-H2O]+	353.24806	187.6
[M+HCOO]-	415.24900	204.2
[M+CH3COO]-	429.26465	219.4
[M+Na-2H]-	391.22547	191.8
[M]+	370.25025	192.0
[M]-	370.25135	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.25808

194.2

[M+Na]+

393.24002

198.7

[M-H]-

369.24352

197.3

[M+NH4]+

388.28462

212.8

[M+K]+

409.21396

192.9

[M+H-H2O]+

353.24806

187.6

[M+HCOO]-

415.24900

204.2

[M+CH3COO]-

429.26465

219.4

[M+Na-2H]-

391.22547

191.8

[M]+

370.25025

192.0

[M]-

370.25135

192.0

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

4-methyl estradiol 17-valerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe