PubChemLite - 552-02 free base (C19H26ClN7O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCCCN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)OCC(CO)O

InChI

InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)

InChIKey

NTRKMGDUWYBLMS-UHFFFAOYSA-N

Compound name

3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

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]+	452.18078	204.6
[M+Na]+	474.16272	207.8
[M-H]-	450.16622	206.2
[M+NH4]+	469.20732	208.8
[M+K]+	490.13666	203.5
[M+H-H2O]+	434.17076	194.7
[M+HCOO]-	496.17170	220.3
[M+CH3COO]-	510.18735	241.6
[M+Na-2H]-	472.14817	203.3
[M]+	451.17295	204.4
[M]-	451.17405	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.18078

204.6

[M+Na]+

474.16272

207.8

[M-H]-

450.16622

206.2

[M+NH4]+

469.20732

208.8

[M+K]+

490.13666

203.5

[M+H-H2O]+

434.17076

194.7

[M+HCOO]-

496.17170

220.3

[M+CH3COO]-

510.18735

241.6

[M+Na-2H]-

472.14817

203.3

[M]+

451.17295

204.4

[M]-

451.17405

204.4

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

552-02 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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