CID 3085948

73287-69-1

Structural Information

Molecular Formula
C38H30N6O8S2
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)C
InChI
InChI=1S/C38H30N6O8S2/c1-23-18-29(40-38(46)26-8-11-28(12-9-26)39-37(45)25-6-4-3-5-7-25)14-16-34(23)43-41-30-15-17-35(24(2)19-30)44-42-31-13-10-27-20-32(53(47,48)49)22-36(33(27)21-31)54(50,51)52/h3-22H,1-2H3,(H,39,45)(H,40,46)(H,47,48,49)(H,50,51,52)
InChIKey
WCJYCRSHNUAMOB-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.1567 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.16398 267.0
[M+Na]+ 785.14592 267.4
[M-H]- 761.14942 281.5
[M+NH4]+ 780.19052 261.5
[M+K]+ 801.11986 265.1
[M+H-H2O]+ 745.15396 252.9
[M+HCOO]- 807.15490 280.8
[M+CH3COO]- 821.17055 299.8
[M+Na-2H]- 783.13137 299.3
[M]+ 762.15615 318.2
[M]- 762.15725 318.2
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.