PubChemLite - Schembl4840620 (C23H29F2N5O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CN2CCC(CC2)CNC(=O)CNC(=O)C3=CC(=C(C=C3N)F)F)N

InChI

InChI=1S/C23H29F2N5O3/c1-33-21-3-2-15(8-20(21)27)13-30-6-4-14(5-7-30)11-28-22(31)12-29-23(32)16-9-17(24)18(25)10-19(16)26/h2-3,8-10,14H,4-7,11-13,26-27H2,1H3,(H,28,31)(H,29,32)

InChIKey

FRGPTYPVCCTLMO-UHFFFAOYSA-N

Compound name

2-amino-N-[2-[[1-[(3-amino-4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide

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]+	462.23113	211.1
[M+Na]+	484.21307	213.8
[M-H]-	460.21657	215.2
[M+NH4]+	479.25767	216.2
[M+K]+	500.18701	208.8
[M+H-H2O]+	444.22111	198.2
[M+HCOO]-	506.22205	227.6
[M+CH3COO]-	520.23770	246.6
[M+Na-2H]-	482.19852	206.7
[M]+	461.22330	204.2
[M]-	461.22440	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.23113

211.1

[M+Na]+

484.21307

213.8

[M-H]-

460.21657

215.2

[M+NH4]+

479.25767

216.2

[M+K]+

500.18701

208.8

[M+H-H2O]+

444.22111

198.2

[M+HCOO]-

506.22205

227.6

[M+CH3COO]-

520.23770

246.6

[M+Na-2H]-

482.19852

206.7

[M]+

461.22330

204.2

[M]-

461.22440

204.2

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

Schembl4840620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe