PubChemLite - Nsc651018 (C22H21N5O8S2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(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/C22H21N5O8S2/c1-26-10-13(23)6-18(26)21(28)25-15-8-19(27(2)11-15)22(29)24-14-4-3-12-5-16(36(30,31)32)9-20(17(12)7-14)37(33,34)35/h3-11H,23H2,1-2H3,(H,24,29)(H,25,28)(H,30,31,32)(H,33,34,35)

InChIKey

AYKPNMQTTBUVLM-UHFFFAOYSA-N

Compound name

7-[[4-[(4-amino-1-methylpyrrole-2-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]+	548.09038	223.4
[M+Na]+	570.07232	229.7
[M-H]-	546.07582	230.0
[M+NH4]+	565.11692	228.0
[M+K]+	586.04626	225.8
[M+H-H2O]+	530.08036	217.9
[M+HCOO]-	592.08130	232.6
[M+CH3COO]-	606.09695	246.6
[M+Na-2H]-	568.05777	226.4
[M]+	547.08255	229.6
[M]-	547.08365	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.09038

223.4

[M+Na]+

570.07232

229.7

[M-H]-

546.07582

230.0

[M+NH4]+

565.11692

228.0

[M+K]+

586.04626

225.8

[M+H-H2O]+

530.08036

217.9

[M+HCOO]-

592.08130

232.6

[M+CH3COO]-

606.09695

246.6

[M+Na-2H]-

568.05777

226.4

[M]+

547.08255

229.6

[M]-

547.08365

229.6

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

Nsc651018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe