PubChemLite - Nsc633234 (C25H21N3O11S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)N

InChI

InChI=1S/C25H21N3O11S3/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39)

InChIKey

FWPDBHFZCRXISJ-UHFFFAOYSA-N

Compound name

8-[[3-[(3-aminobenzoyl)amino]-4-methylbenzoyl]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]+	636.04108	232.0
[M+Na]+	658.02302	232.2
[M-H]-	634.02652	233.7
[M+NH4]+	653.06762	229.0
[M+K]+	673.99696	227.7
[M+H-H2O]+	618.03106	223.4
[M+HCOO]-	680.03200	231.4
[M+CH3COO]-	694.04765	259.3
[M+Na-2H]-	656.00847	252.3
[M]+	635.03325	265.1
[M]-	635.03435	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.04108

232.0

[M+Na]+

658.02302

232.2

[M-H]-

634.02652

233.7

[M+NH4]+

653.06762

229.0

[M+K]+

673.99696

227.7

[M+H-H2O]+

618.03106

223.4

[M+HCOO]-

680.03200

231.4

[M+CH3COO]-

694.04765

259.3

[M+Na-2H]-

656.00847

252.3

[M]+

635.03325

265.1

[M]-

635.03435

265.1

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

Nsc633234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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