PubChemLite - Amcenestrant (C31H30Cl2FNO3)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)O[C@H]5CCN(C5)CCCF

InChI

InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1

InChIKey

KISZAGQTIXIVAR-VWLOTQADSA-N

Compound name

6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic 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]+	554.16598	232.9
[M+Na]+	576.14792	240.0
[M-H]-	552.15142	241.7
[M+NH4]+	571.19252	239.4
[M+K]+	592.12186	235.4
[M+H-H2O]+	536.15596	222.1
[M+HCOO]-	598.15690	237.0
[M+CH3COO]-	612.17255	238.5
[M+Na-2H]-	574.13337	225.7
[M]+	553.15815	232.2
[M]-	553.15925	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.16598

232.9

[M+Na]+

576.14792

240.0

[M-H]-

552.15142

241.7

[M+NH4]+

571.19252

239.4

[M+K]+

592.12186

235.4

[M+H-H2O]+

536.15596

222.1

[M+HCOO]-

598.15690

237.0

[M+CH3COO]-

612.17255

238.5

[M+Na-2H]-

574.13337

225.7

[M]+

553.15815

232.2

[M]-

553.15925

232.2

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

Amcenestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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