CID 174188

79793-03-6

Structural Information

Molecular Formula
C30H24N6O7S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H24N6O7S2/c1-18-14-24(32-30(37)19-2-5-21(31)6-3-19)12-13-28(18)36-34-23-10-8-22(9-11-23)33-35-25-7-4-20-15-26(44(38,39)40)17-29(27(20)16-25)45(41,42)43/h2-17H,31H2,1H3,(H,32,37)(H,38,39,40)(H,41,42,43)
InChIKey
UIRMCVJMRKTATG-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

644.1148 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.122076 243.4
[M+Na]+ 667.104018 246.7
[M-H]- 643.107524 256.1
[M+NH4]+ 662.148623 243.2
[M+K]+ 683.077958 242.6
[M+H-H2O]+ 627.112060 230.9
[M+HCOO]- 689.113001 259.1
[M+CH3COO]- 703.128651 279.5
[M+Na-2H]- 665.089466 254.2
[M]+ 644.11425142 247.7
[M]- 644.11534858 247.7
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.