PubChemLite - Estriol tripropionate (C27H36O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1

InChIKey

ONMZMZJEZHMWQL-REUUDLSRSA-N

Compound name

[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-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]+	457.25848	212.2
[M+Na]+	479.24042	215.0
[M-H]-	455.24392	215.9
[M+NH4]+	474.28502	227.2
[M+K]+	495.21436	211.8
[M+H-H2O]+	439.24846	205.4
[M+HCOO]-	501.24940	221.3
[M+CH3COO]-	515.26505	236.1
[M+Na-2H]-	477.22587	207.6
[M]+	456.25065	214.4
[M]-	456.25175	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.25848

212.2

[M+Na]+

479.24042

215.0

[M-H]-

455.24392

215.9

[M+NH4]+

474.28502

227.2

[M+K]+

495.21436

211.8

[M+H-H2O]+

439.24846

205.4

[M+HCOO]-

501.24940

221.3

[M+CH3COO]-

515.26505

236.1

[M+Na-2H]-

477.22587

207.6

[M]+

456.25065

214.4

[M]-

456.25175

214.4

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

Estriol tripropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe