PubChemLite - Estradiol diacetate (C22H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=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/t18-,19-,20+,21+,22+/m1/s1

InChIKey

VQHQLBARMFAKSV-AANPDWTMSA-N

Compound name

[(8R,9S,13S,14S,17S)-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	186.9
[M+Na]+	379.18798	191.6
[M-H]-	355.19148	191.4
[M+NH4]+	374.23258	206.2
[M+K]+	395.16192	187.6
[M+H-H2O]+	339.19602	180.3
[M+HCOO]-	401.19696	198.5
[M+CH3COO]-	415.21261	216.3
[M+Na-2H]-	377.17343	185.7
[M]+	356.19821	185.5
[M]-	356.19931	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.20604

186.9

[M+Na]+

379.18798

191.6

[M-H]-

355.19148

191.4

[M+NH4]+

374.23258

206.2

[M+K]+

395.16192

187.6

[M+H-H2O]+

339.19602

180.3

[M+HCOO]-

401.19696

198.5

[M+CH3COO]-

415.21261

216.3

[M+Na-2H]-

377.17343

185.7

[M]+

356.19821

185.5

[M]-

356.19931

185.5

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