PubChemLite - Brilanestrant (C26H20ClFN2O2)

Structural Information

Molecular Formula

SMILES

CC/C(=C(/C1=CC=C(C=C1)/C=C/C(=O)O)\C2=CC3=C(C=C2)NN=C3)/C4=C(C=C(C=C4)F)Cl

InChI

InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+

InChIKey

BURHGPHDEVGCEZ-KJGLQBJMSA-N

Compound name

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic 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]+	447.12700	206.7
[M+Na]+	469.10894	214.7
[M-H]-	445.11244	211.0
[M+NH4]+	464.15354	214.8
[M+K]+	485.08288	204.2
[M+H-H2O]+	429.11698	196.1
[M+HCOO]-	491.11792	216.7
[M+CH3COO]-	505.13357	214.0
[M+Na-2H]-	467.09439	203.8
[M]+	446.11917	207.4
[M]-	446.12027	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12700

206.7

[M+Na]+

469.10894

214.7

[M-H]-

445.11244

211.0

[M+NH4]+

464.15354

214.8

[M+K]+

485.08288

204.2

[M+H-H2O]+

429.11698

196.1

[M+HCOO]-

491.11792

216.7

[M+CH3COO]-

505.13357

214.0

[M+Na-2H]-

467.09439

203.8

[M]+

446.11917

207.4

[M]-

446.12027

207.4

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

Brilanestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe