CID 174182

79770-26-6

Structural Information

Molecular Formula
C37H28N6O8S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)N=NC4=CC=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H28N6O8S2/c1-23-19-30(39-37(45)25-7-10-27(11-8-25)38-36(44)24-5-3-2-4-6-24)17-18-34(23)43-41-29-15-13-28(14-16-29)40-42-31-12-9-26-20-32(52(46,47)48)22-35(33(26)21-31)53(49,50)51/h2-22H,1H3,(H,38,44)(H,39,45)(H,46,47,48)(H,49,50,51)
InChIKey
VIRKSXLZWWFRIT-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(4-benzamidobenzoyl)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

748.141 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.14828 261.7
[M+Na]+ 771.13022 262.1
[M-H]- 747.13372 276.2
[M+NH4]+ 766.17482 256.6
[M+K]+ 787.10416 259.6
[M+H-H2O]+ 731.13826 247.8
[M+HCOO]- 793.13920 276.0
[M+CH3COO]- 807.15485 295.9
[M+Na-2H]- 769.11567 295.7
[M]+ 748.14045 266.0
[M]- 748.14155 266.0
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.