PubChemLite - N-{(3s,4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-(4-chlorobenzyl)ethane-1,2-diamine (C20H28ClN5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=C1)N)C[C@H]2CNC[C@H]2NCCNCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1

InChIKey

JDRSQGJWTVRNGM-QFBILLFUSA-N

Compound name

N'-[(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]ethane-1,2-diamine

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]+	374.21062	190.8
[M+Na]+	396.19256	195.3
[M-H]-	372.19606	195.3
[M+NH4]+	391.23716	201.0
[M+K]+	412.16650	186.8
[M+H-H2O]+	356.20060	180.6
[M+HCOO]-	418.20154	206.1
[M+CH3COO]-	432.21719	198.4
[M+Na-2H]-	394.17801	190.5
[M]+	373.20279	187.5
[M]-	373.20389	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.21062

190.8

[M+Na]+

396.19256

195.3

[M-H]-

372.19606

195.3

[M+NH4]+

391.23716

201.0

[M+K]+

412.16650

186.8

[M+H-H2O]+

356.20060

180.6

[M+HCOO]-

418.20154

206.1

[M+CH3COO]-

432.21719

198.4

[M+Na-2H]-

394.17801

190.5

[M]+

373.20279

187.5

[M]-

373.20389

187.5

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

N-{(3s,4s)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-n'-(4-chlorobenzyl)ethane-1,2-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe