Estradiol 17-butyrate (C22H30O3)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C

InChI

InChI=1S/C22H30O3/c1-3-4-21(24)25-20-10-9-19-18-7-5-14-13-15(23)6-8-16(14)17(18)11-12-22(19,20)2/h6,8,13,17-20,23H,3-5,7,9-12H2,1-2H3/t17-,18-,19+,20+,22+/m1/s1

InChIKey

XRKFWLKYSYKIKT-KOVVAJLHSA-N

Compound name

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate

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]+	343.226756	185.5
[M+Na]+	365.208698	190.0
[M-H]-	341.212204	188.6
[M+NH4]+	360.253303	204.9
[M+K]+	381.182638	184.5
[M+H-H2O]+	325.216740	178.9
[M+HCOO]-	387.217681	196.2
[M+CH3COO]-	401.233331	212.3
[M+Na-2H]-	363.194146	184.7
[M]+	342.21893142	182.2
[M]-	342.22002858	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

185.5

[M+Na]+

365.208698

190.0

[M-H]-

341.212204

188.6

[M+NH4]+

360.253303

204.9

[M+K]+

381.182638

184.5

[M+H-H2O]+

325.216740

178.9

[M+HCOO]-

387.217681

196.2

[M+CH3COO]-

401.233331

212.3

[M+Na-2H]-

363.194146

184.7

[M]+

342.21893142

182.2

[M]-

342.22002858

182.2

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

Estradiol 17-butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe