PubChemLite - Estradiol, diacetate (C22H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C

InChI

InChI=1S/C22H28O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3

InChIKey

VQHQLBARMFAKSV-UHFFFAOYSA-N

Compound name

(3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate

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]+	357.20604	186.3
[M+Na]+	379.18798	195.7
[M+NH4]+	374.23258	196.1
[M+K]+	395.16192	189.1
[M-H]-	355.19148	188.1
[M+Na-2H]-	377.17343	187.5
[M]+	356.19821	188.1
[M]-	356.19931	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.20604

186.3

[M+Na]+

379.18798

195.7

[M+NH4]+

374.23258

196.1

[M+K]+

395.16192

189.1

[M-H]-

355.19148

188.1

[M+Na-2H]-

377.17343

187.5

[M]+

356.19821

188.1

[M]-

356.19931

188.1

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

Estradiol, diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe