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
1
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]+ 645.12208 243.4
[M+Na]+ 667.10402 246.7
[M-H]- 643.10752 256.1
[M+NH4]+ 662.14862 243.2
[M+K]+ 683.07796 242.6
[M+H-H2O]+ 627.11206 230.9
[M+HCOO]- 689.11300 259.1
[M+CH3COO]- 703.12865 279.5
[M+Na-2H]- 665.08947 254.2
[M]+ 644.11425 247.7
[M]- 644.11535 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.