PubChemLite - Chembl392363 (C27H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3C=C4CCC(=O)N4CC5=CC=CC=C53)Cl

InChI

InChI=1S/C27H21ClFN3O3/c1-16-6-7-18(29)12-22(16)26(34)30-19-8-10-21(23(28)13-19)27(35)32-15-20-9-11-25(33)31(20)14-17-4-2-3-5-24(17)32/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,30,34)

InChIKey

HAZIGHWLODGDFY-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-(9-oxo-8,11-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

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]+	490.13283	214.9
[M+Na]+	512.11477	226.9
[M+NH4]+	507.15937	220.1
[M+K]+	528.08871	221.6
[M-H]-	488.11827	218.6
[M+Na-2H]-	510.10022	219.6
[M]+	489.12500	217.8
[M]-	489.12610	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.13283

214.9

[M+Na]+

512.11477

226.9

[M+NH4]+

507.15937

220.1

[M+K]+

528.08871

221.6

[M-H]-

488.11827

218.6

[M+Na-2H]-

510.10022

219.6

[M]+

489.12500

217.8

[M]-

489.12610

217.8

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

Chembl392363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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