PubChemLite - Nsc655718 (C22H21N5O11S3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O)C)N

InChI

InChI=1S/C22H21N5O11S3/c1-26-9-11(23)3-17(26)21(28)25-13-5-18(27(2)10-13)22(29)24-12-4-15-16(19(6-12)40(33,34)35)7-14(39(30,31)32)8-20(15)41(36,37)38/h3-10H,23H2,1-2H3,(H,24,29)(H,25,28)(H,30,31,32)(H,33,34,35)(H,36,37,38)

InChIKey

WFZNARPFWHZJEH-UHFFFAOYSA-N

Compound name

7-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic 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]+	628.04728	223.8
[M+Na]+	650.02922	236.5
[M-H]-	626.03272	225.8
[M+NH4]+	645.07382	229.7
[M+K]+	666.00316	228.7
[M+H-H2O]+	610.03726	209.6
[M+HCOO]-	672.03820	231.4
[M+CH3COO]-	686.05385	256.1
[M+Na-2H]-	648.01467	234.9
[M]+	627.03945	255.7
[M]-	627.04055	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.04728

223.8

[M+Na]+

650.02922

236.5

[M-H]-

626.03272

225.8

[M+NH4]+

645.07382

229.7

[M+K]+

666.00316

228.7

[M+H-H2O]+

610.03726

209.6

[M+HCOO]-

672.03820

231.4

[M+CH3COO]-

686.05385

256.1

[M+Na-2H]-

648.01467

234.9

[M]+

627.03945

255.7

[M]-

627.04055

255.7

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

Nsc655718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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