CID 160858

6548-30-7

Structural Information

Molecular Formula
C37H30N4O12S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)O)S(=O)(=O)O)O)OC)OC
InChI
InChI=1S/C37H30N4O12S3/c1-22-4-13-28(14-5-22)56(49,50)53-27-11-9-26(10-12-27)38-39-30-15-6-23(19-33(30)51-2)24-7-16-31(34(20-24)52-3)40-41-37-32(42)17-8-25-18-29(54(43,44)45)21-35(36(25)37)55(46,47)48/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48)
InChIKey
ZLTQWYRZPUULAJ-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[[2-methoxy-4-[3-methoxy-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

818.10223 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.10951 272.6
[M+Na]+ 841.09145 287.6
[M-H]- 817.09495 277.4
[M+NH4]+ 836.13605 279.8
[M+K]+ 857.06539 271.4
[M+H-H2O]+ 801.09949 257.5
[M+HCOO]- 863.10043 280.7
[M+CH3COO]- 877.11608 298.1
[M+Na-2H]- 839.07690 295.3
[M]+ 818.10168 313.4
[M]- 818.10278 313.4
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.