PubChemLite - Estradiol dipropionate (C24H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1

InChIKey

JQIYNMYZKRGDFK-RUFWAXPRSA-N

Compound name

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

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]+	385.23735	196.1
[M+Na]+	407.21929	199.9
[M-H]-	383.22279	200.2
[M+NH4]+	402.26389	214.2
[M+K]+	423.19323	195.5
[M+H-H2O]+	367.22733	189.1
[M+HCOO]-	429.22827	206.9
[M+CH3COO]-	443.24392	222.1
[M+Na-2H]-	405.20474	193.8
[M]+	384.22952	195.3
[M]-	384.23062	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

196.1

[M+Na]+

407.21929

199.9

[M-H]-

383.22279

200.2

[M+NH4]+

402.26389

214.2

[M+K]+

423.19323

195.5

[M+H-H2O]+

367.22733

189.1

[M+HCOO]-

429.22827

206.9

[M+CH3COO]-

443.24392

222.1

[M+Na-2H]-

405.20474

193.8

[M]+

384.22952

195.3

[M]-

384.23062

195.3

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

Estradiol dipropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe