PubChemLite - Nsc668532 (C21H20N6O8S2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=NN(C(=C2)C(=O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)C)N

InChI

InChI=1S/C21H20N6O8S2/c1-26-10-12(22)6-16(26)20(28)24-19-9-17(27(2)25-19)21(29)23-13-4-3-11-5-14(36(30,31)32)8-18(15(11)7-13)37(33,34)35/h3-10H,22H2,1-2H3,(H,23,29)(H,24,25,28)(H,30,31,32)(H,33,34,35)

InChIKey

JZQPSBNHXUGGRP-UHFFFAOYSA-N

Compound name

7-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-2-methylpyrazole-3-carbonyl]amino]naphthalene-1,3-disulfonic acid

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]+	549.08568	222.6
[M+Na]+	571.06762	229.4
[M-H]-	547.07112	228.5
[M+NH4]+	566.11222	226.0
[M+K]+	587.04156	225.3
[M+H-H2O]+	531.07566	217.1
[M+HCOO]-	593.07660	231.0
[M+CH3COO]-	607.09225	246.5
[M+Na-2H]-	569.05307	226.0
[M]+	548.07785	228.8
[M]-	548.07895	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.08568

222.6

[M+Na]+

571.06762

229.4

[M-H]-

547.07112

228.5

[M+NH4]+

566.11222

226.0

[M+K]+

587.04156

225.3

[M+H-H2O]+

531.07566

217.1

[M+HCOO]-

593.07660

231.0

[M+CH3COO]-

607.09225

246.5

[M+Na-2H]-

569.05307

226.0

[M]+

548.07785

228.8

[M]-

548.07895

228.8

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

Nsc668532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe