PubChemLite - Estriol 3-benzoate (C25H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H28O4/c1-25-12-11-19-18-10-8-17(29-24(28)15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)14-22(26)23(25)27/h2-6,8,10,13,19-23,26-27H,7,9,11-12,14H2,1H3/t19-,20-,21+,22-,23+,25+/m1/s1

InChIKey

XOFSFAAPNZBHAY-ROHWNPGJSA-N

Compound name

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

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]+	393.20604	195.2
[M+Na]+	415.18798	199.9
[M-H]-	391.19148	200.6
[M+NH4]+	410.23258	211.4
[M+K]+	431.16192	193.7
[M+H-H2O]+	375.19602	187.3
[M+HCOO]-	437.19696	204.9
[M+CH3COO]-	451.21261	202.9
[M+Na-2H]-	413.17343	194.2
[M]+	392.19821	190.6
[M]-	392.19931	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.20604

195.2

[M+Na]+

415.18798

199.9

[M-H]-

391.19148

200.6

[M+NH4]+

410.23258

211.4

[M+K]+

431.16192

193.7

[M+H-H2O]+

375.19602

187.3

[M+HCOO]-

437.19696

204.9

[M+CH3COO]-

451.21261

202.9

[M+Na-2H]-

413.17343

194.2

[M]+

392.19821

190.6

[M]-

392.19931

190.6

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

Estriol 3-benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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