PubChemLite - Estradiol enanthate (C25H36O3)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=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/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1

InChIKey

RFWTZQAOOLFXAY-BZDYCCQFSA-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] heptanoate

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]+	385.27373	199.1
[M+Na]+	407.25567	202.1
[M-H]-	383.25917	201.5
[M+NH4]+	402.30027	216.7
[M+K]+	423.22961	196.0
[M+H-H2O]+	367.26371	191.8
[M+HCOO]-	429.26465	208.7
[M+CH3COO]-	443.28030	221.0
[M+Na-2H]-	405.24112	196.6
[M]+	384.26590	196.7
[M]-	384.26700	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.27373

199.1

[M+Na]+

407.25567

202.1

[M-H]-

383.25917

201.5

[M+NH4]+

402.30027

216.7

[M+K]+

423.22961

196.0

[M+H-H2O]+

367.26371

191.8

[M+HCOO]-

429.26465

208.7

[M+CH3COO]-

443.28030

221.0

[M+Na-2H]-

405.24112

196.6

[M]+

384.26590

196.7

[M]-

384.26700

196.7

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

Estradiol enanthate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe