PubChemLite - Estradiol 3-valerate (C23H32O3)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C

InChI

InChI=1S/C23H32O3/c1-3-4-5-22(25)26-16-7-9-17-15(14-16)6-8-19-18(17)12-13-23(2)20(19)10-11-21(23)24/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1

InChIKey

IFDPLCRWEBQEAJ-RBRWEJTLSA-N

Compound name

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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]+	357.24242	190.0
[M+Na]+	379.22436	194.1
[M-H]-	355.22786	192.9
[M+NH4]+	374.26896	208.9
[M+K]+	395.19830	188.3
[M+H-H2O]+	339.23240	183.2
[M+HCOO]-	401.23334	200.4
[M+CH3COO]-	415.24899	215.2
[M+Na-2H]-	377.20981	188.7
[M]+	356.23459	187.1
[M]-	356.23569	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.24242

190.0

[M+Na]+

379.22436

194.1

[M-H]-

355.22786

192.9

[M+NH4]+

374.26896

208.9

[M+K]+

395.19830

188.3

[M+H-H2O]+

339.23240

183.2

[M+HCOO]-

401.23334

200.4

[M+CH3COO]-

415.24899

215.2

[M+Na-2H]-

377.20981

188.7

[M]+

356.23459

187.1

[M]-

356.23569

187.1

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

Estradiol 3-valerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe