PubChemLite - Estriol succinate (C26H32O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32O9/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31)/t17-,18-,19+,20-,25+,26+/m1/s1

InChIKey

VBRVDDFOBZNCPF-BRSFZVHSSA-N

Compound name

4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxypropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid

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]+	489.21190	211.3
[M+Na]+	511.19384	212.1
[M-H]-	487.19734	210.8
[M+NH4]+	506.23844	222.2
[M+K]+	527.16778	210.1
[M+H-H2O]+	471.20188	206.0
[M+HCOO]-	533.20282	215.7
[M+CH3COO]-	547.21847	235.0
[M+Na-2H]-	509.17929	206.8
[M]+	488.20407	211.4
[M]-	488.20517	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21190

211.3

[M+Na]+

511.19384

212.1

[M-H]-

487.19734

210.8

[M+NH4]+

506.23844

222.2

[M+K]+

527.16778

210.1

[M+H-H2O]+

471.20188

206.0

[M+HCOO]-

533.20282

215.7

[M+CH3COO]-

547.21847

235.0

[M+Na-2H]-

509.17929

206.8

[M]+

488.20407

211.4

[M]-

488.20517

211.4

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

Estriol succinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe