CID 368041

Nsc638362

Structural Information

Molecular Formula
C28H26N8O10S2
SMILES
C1=CC(=C(C=C1N=NC2=C(C=C(C=C2N)N)C(=O)O)S(=O)(=O)O)CCC3=C(C=C(C=C3)N=NC4=C(C=C(C=C4N)N)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H26N8O10S2/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/h3-12H,1-2,29-32H2,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
ZTGLRVYBIIVJMM-UHFFFAOYSA-N
Compound name
3,5-diamino-2-[[4-[2-[4-[(2,4-diamino-6-carboxyphenyl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.12134 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.12862 261.4
[M+Na]+ 721.11056 271.1
[M-H]- 697.11406 264.0
[M+NH4]+ 716.15516 267.1
[M+K]+ 737.08450 264.1
[M+H-H2O]+ 681.11860 245.0
[M+HCOO]- 743.11954 267.9
[M+CH3COO]- 757.13519 270.8
[M+Na-2H]- 719.09601 293.8
[M]+ 698.12079 302.1
[M]- 698.12189 302.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.