PubChemLite - Nsc638357 (C28H24N8O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N=NC2=C(C=C(C=C2N)N)C(=O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=C(C=C(C=C4N)N)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H24N8O10S2/c29-15-7-19(27(37)38)25(21(31)9-15)35-33-17-5-3-13(23(11-17)47(41,42)43)1-2-14-4-6-18(12-24(14)48(44,45)46)34-36-26-20(28(39)40)8-16(30)10-22(26)32/h1-12H,29-32H2,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b2-1+,35-33?,36-34?

InChIKey

DPNJLXWLUJLBKO-FWTYNIJBSA-N

Compound name

3,5-diamino-2-[[4-[(E)-2-[4-[(2,4-diamino-6-carboxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]benzoic 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]+	697.11293	259.6
[M+Na]+	719.09487	269.2
[M-H]-	695.09837	262.3
[M+NH4]+	714.13947	265.3
[M+K]+	735.06881	262.2
[M+H-H2O]+	679.10291	243.2
[M+HCOO]-	741.10385	266.1
[M+CH3COO]-	755.11950	269.1
[M+Na-2H]-	717.08032	292.0
[M]+	696.10510	300.3
[M]-	696.10620	300.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.11293

259.6

[M+Na]+

719.09487

269.2

[M-H]-

695.09837

262.3

[M+NH4]+

714.13947

265.3

[M+K]+

735.06881

262.2

[M+H-H2O]+

679.10291

243.2

[M+HCOO]-

741.10385

266.1

[M+CH3COO]-

755.11950

269.1

[M+Na-2H]-

717.08032

292.0

[M]+

696.10510

300.3

[M]-

696.10620

300.3

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

Nsc638357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe