PubChemLite - Nsc668533 (C21H20N6O8S2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=NN4C)N

InChI

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

InChIKey

QFGXIOHOGRGGDO-UHFFFAOYSA-N

Compound name

7-[[4-[(5-amino-2-methylpyrazole-3-carbonyl)amino]-1-methylpyrrole-2-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.

Nsc668533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe