PubChemLite - Nsc-12857 (C21H16N2O13S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H16N2O13S4/c24-21(22-13-3-1-11-5-15(37(25,26)27)9-19(17(11)7-13)39(31,32)33)23-14-4-2-12-6-16(38(28,29)30)10-20(18(12)8-14)40(34,35)36/h1-10H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)

InChIKey

WUIMYFBMZZREMR-UHFFFAOYSA-N

Compound name

7-[(6,8-disulfonaphthalen-2-yl)carbamoylamino]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]+	632.96083	229.4
[M+Na]+	654.94277	229.3
[M-H]-	630.94627	225.9
[M+NH4]+	649.98737	226.5
[M+K]+	670.91671	223.5
[M+H-H2O]+	614.95081	222.4
[M+HCOO]-	676.95175	223.2
[M+CH3COO]-	690.96740	248.8
[M+Na-2H]-	652.92822	236.5
[M]+	631.95300	250.7
[M]-	631.95410	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.96083

229.4

[M+Na]+

654.94277

229.3

[M-H]-

630.94627

225.9

[M+NH4]+

649.98737

226.5

[M+K]+

670.91671

223.5

[M+H-H2O]+

614.95081

222.4

[M+HCOO]-

676.95175

223.2

[M+CH3COO]-

690.96740

248.8

[M+Na-2H]-

652.92822

236.5

[M]+

631.95300

250.7

[M]-

631.95410

250.7

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

Nsc-12857

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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