CID 44153180

72102-83-1

Structural Information

Molecular Formula
C29H28N6O9S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)NC(=O)NC3=C(C=C(C(=C3)C)N=NC4=CC=C(C=C4)S(=O)(=O)O)OC
InChI
InChI=1S/C29H28N6O9S2/c1-17-13-25(27(43-3)15-23(17)34-32-19-5-9-21(10-6-19)45(37,38)39)30-29(36)31-26-14-18(2)24(16-28(26)44-4)35-33-20-7-11-22(12-8-20)46(40,41)42/h5-16H,1-4H3,(H2,30,31,36)(H,37,38,39)(H,40,41,42)
InChIKey
OCAQBMAMZPIWJL-UHFFFAOYSA-N
Compound name
4-[[5-methoxy-4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]carbamoylamino]-2-methylphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.1359 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.14318 247.7
[M+Na]+ 691.12512 255.0
[M+NH4]+ 686.16972 248.2
[M+K]+ 707.09906 244.1
[M-H]- 667.12862 253.9
[M+Na-2H]- 689.11057 265.5
[M]+ 668.13535 250.8
[M]- 668.13645 250.8
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.