PubChemLite - Estrone 3-hemisuccinate (C22H26O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)CCC(=O)O

InChI

InChI=1S/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,22+/m1/s1

InChIKey

VSHNBNRUBKFQCR-QLDGJZPUSA-N

Compound name

4-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-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]+	371.18528	188.0
[M+Na]+	393.16722	192.3
[M-H]-	369.17072	191.1
[M+NH4]+	388.21182	205.7
[M+K]+	409.14116	187.7
[M+H-H2O]+	353.17526	181.7
[M+HCOO]-	415.17620	198.3
[M+CH3COO]-	429.19185	216.2
[M+Na-2H]-	391.15267	186.9
[M]+	370.17745	185.8
[M]-	370.17855	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.18528

188.0

[M+Na]+

393.16722

192.3

[M-H]-

369.17072

191.1

[M+NH4]+

388.21182

205.7

[M+K]+

409.14116

187.7

[M+H-H2O]+

353.17526

181.7

[M+HCOO]-

415.17620

198.3

[M+CH3COO]-

429.19185

216.2

[M+Na-2H]-

391.15267

186.9

[M]+

370.17745

185.8

[M]-

370.17855

185.8

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

Estrone 3-hemisuccinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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