PubChemLite - Nsc668531 (C20H19N7O8S2)

Structural Information

Molecular Formula

SMILES

CN1C(=CC(=N1)N)C(=O)NC2=NN(C(=C2)C(=O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)C

InChI

InChI=1S/C20H19N7O8S2/c1-26-14(8-17(21)24-26)20(29)23-18-9-15(27(2)25-18)19(28)22-11-4-3-10-5-12(36(30,31)32)7-16(13(10)6-11)37(33,34)35/h3-9H,1-2H3,(H2,21,24)(H,22,28)(H,23,25,29)(H,30,31,32)(H,33,34,35)

InChIKey

YSDPSIWGDCNFAW-UHFFFAOYSA-N

Compound name

7-[[3-[(3-amino-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-5-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]+	550.08095	221.7
[M+Na]+	572.06289	229.0
[M-H]-	548.06639	226.9
[M+NH4]+	567.10749	223.9
[M+K]+	588.03683	224.8
[M+H-H2O]+	532.07093	216.3
[M+HCOO]-	594.07187	229.4
[M+CH3COO]-	608.08752	246.4
[M+Na-2H]-	570.04834	225.6
[M]+	549.07312	228.0
[M]-	549.07422	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.08095

221.7

[M+Na]+

572.06289

229.0

[M-H]-

548.06639

226.9

[M+NH4]+

567.10749

223.9

[M+K]+

588.03683

224.8

[M+H-H2O]+

532.07093

216.3

[M+HCOO]-

594.07187

229.4

[M+CH3COO]-

608.08752

246.4

[M+Na-2H]-

570.04834

225.6

[M]+

549.07312

228.0

[M]-

549.07422

228.0

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

Nsc668531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe