PubChemLite - Benzamide, 2-amino-n-[2-[[(3r)-1-[(6-amino-1,3-benzodioxol-5-yl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-5-(trifluoromethyl)- (C22H24F3N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)CNC(=O)C2=C(C=CC(=C2)C(F)(F)F)N)CC3=CC4=C(C=C3N)OCO4

InChI

InChI=1S/C22H24F3N5O4/c23-22(24,25)13-1-2-16(26)15(6-13)21(32)28-8-20(31)29-14-3-4-30(10-14)9-12-5-18-19(7-17(12)27)34-11-33-18/h1-2,5-7,14H,3-4,8-11,26-27H2,(H,28,32)(H,29,31)/t14-/m1/s1

InChIKey

IIRQFJYVRKSPIB-CQSZACIVSA-N

Compound name

2-amino-N-[2-[[(3R)-1-[(6-amino-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

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]+	480.18532	209.2
[M+Na]+	502.16726	212.7
[M-H]-	478.17076	215.4
[M+NH4]+	497.21186	215.5
[M+K]+	518.14120	210.4
[M+H-H2O]+	462.17530	198.8
[M+HCOO]-	524.17624	223.2
[M+CH3COO]-	538.19189	245.1
[M+Na-2H]-	500.15271	206.8
[M]+	479.17749	203.6
[M]-	479.17859	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.18532

209.2

[M+Na]+

502.16726

212.7

[M-H]-

478.17076

215.4

[M+NH4]+

497.21186

215.5

[M+K]+

518.14120

210.4

[M+H-H2O]+

462.17530

198.8

[M+HCOO]-

524.17624

223.2

[M+CH3COO]-

538.19189

245.1

[M+Na-2H]-

500.15271

206.8

[M]+

479.17749

203.6

[M]-

479.17859

203.6

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

Benzamide, 2-amino-n-[2-[[(3r)-1-[(6-amino-1,3-benzodioxol-5-yl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-5-(trifluoromethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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