CID 44152764

74398-78-0

Structural Information

Molecular Formula
C24H18N4O14S4
SMILES
C1=CC(=C(C=C1N=NC2=C(C=CC3=C2C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C24H18N4O14S4/c25-20-8-7-18-19(11-17(43(31,32)33)12-23(18)46(40,41)42)24(20)27-26-15-5-3-13(21(9-15)44(34,35)36)1-2-14-4-6-16(28(29)30)10-22(14)45(37,38)39/h1-12H,25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b2-1+,27-26?
InChIKey
LHOVUQICGSVOKA-YTDIBEEVSA-N
Compound name
6-amino-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.9702 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.97748 225.5
[M+Na]+ 736.95942 238.8
[M-H]- 712.96292 230.9
[M+NH4]+ 732.00402 233.4
[M+K]+ 752.93336 226.7
[M+H-H2O]+ 696.96746 215.6
[M+HCOO]- 758.96840 235.2
[M+CH3COO]- 772.98405 260.4
[M+Na-2H]- 734.94487 255.6
[M]+ 713.96965 271.4
[M]- 713.97075 271.4
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.