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	188.2
[M+Na]+	393.16722	196.6
[M+NH4]+	388.21182	196.7
[M+K]+	409.14116	190.7
[M-H]-	369.17072	188.7
[M+Na-2H]-	391.15267	188.4
[M]+	370.17745	189.3
[M]-	370.17855	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.18528

188.2

[M+Na]+

393.16722

196.6

[M+NH4]+

388.21182

196.7

[M+K]+

409.14116

190.7

[M-H]-

369.17072

188.7

[M+Na-2H]-

391.15267

188.4

[M]+

370.17745

189.3

[M]-

370.17855

189.3

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

Patent stripe