PubChemLite - Ml309 hydrochloride (C29H29FN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(C(=O)NC2CCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=NC5=CC=CC=C54

InChI

InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)

InChIKey

GZLNOSRHZLTDMT-UHFFFAOYSA-N

Compound name

2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclopentyl-2-(2-methylphenyl)acetamide

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]+	485.23473	215.0
[M+Na]+	507.21667	217.4
[M-H]-	483.22017	225.8
[M+NH4]+	502.26127	222.7
[M+K]+	523.19061	212.1
[M+H-H2O]+	467.22471	202.5
[M+HCOO]-	529.22565	233.1
[M+CH3COO]-	543.24130	221.8
[M+Na-2H]-	505.20212	211.1
[M]+	484.22690	213.6
[M]-	484.22800	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.23473

215.0

[M+Na]+

507.21667

217.4

[M-H]-

483.22017

225.8

[M+NH4]+

502.26127

222.7

[M+K]+

523.19061

212.1

[M+H-H2O]+

467.22471

202.5

[M+HCOO]-

529.22565

233.1

[M+CH3COO]-

543.24130

221.8

[M+Na-2H]-

505.20212

211.1

[M]+

484.22690

213.6

[M]-

484.22800

213.6

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

Ml309 hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe