PubChemLite - Agi-5198 (C27H31FN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C

InChI

InChI=1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)

InChIKey

FNYGWXSATBUBER-UHFFFAOYSA-N

Compound name

N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-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]+	463.25038	212.3
[M+Na]+	485.23232	212.8
[M-H]-	461.23582	221.0
[M+NH4]+	480.27692	218.1
[M+K]+	501.20626	208.1
[M+H-H2O]+	445.24036	198.9
[M+HCOO]-	507.24130	227.8
[M+CH3COO]-	521.25695	241.7
[M+Na-2H]-	483.21777	207.4
[M]+	462.24255	207.6
[M]-	462.24365	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.25038

212.3

[M+Na]+

485.23232

212.8

[M-H]-

461.23582

221.0

[M+NH4]+

480.27692

218.1

[M+K]+

501.20626

208.1

[M+H-H2O]+

445.24036

198.9

[M+HCOO]-

507.24130

227.8

[M+CH3COO]-

521.25695

241.7

[M+Na-2H]-

483.21777

207.4

[M]+

462.24255

207.6

[M]-

462.24365

207.6

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

Agi-5198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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