CID 174295

82996-64-3

Structural Information

Molecular Formula
C39H36N6O17S4
SMILES
CC1=C(C(=C(C=C1N=NC2=C3C=CC(=CC3=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)OC)NC(=O)NC4=C(C=C(C(=C4OC)C)N=NC5=C6C=CC(=CC6=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)OC)OC
InChI
InChI=1S/C39H36N6O17S4/c1-19-29(42-44-31-15-25(65(53,54)55)13-21-11-23(63(47,48)49)7-9-27(21)31)17-33(59-3)35(37(19)61-5)40-39(46)41-36-34(60-4)18-30(20(2)38(36)62-6)43-45-32-16-26(66(56,57)58)14-22-12-24(64(50,51)52)8-10-28(22)32/h7-18H,1-6H3,(H2,40,41,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
KFAOHOYAKYEKPW-UHFFFAOYSA-N
Compound name
4-[[4-[[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2,6-dimethoxy-3-methylphenyl]carbamoylamino]-3,5-dimethoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

988.102 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.10928 293.6
[M+Na]+ 1011.0912 308.0
[M-H]- 987.09472 300.3
[M+NH4]+ 1006.1358 301.3
[M+K]+ 1027.0652 292.6
[M+H-H2O]+ 971.09926 281.9
[M+HCOO]- 1033.1002 301.6
[M+CH3COO]- 1047.1159 303.5
[M+Na-2H]- 1009.0767 320.0
[M]+ 988.10145 336.2
[M]- 988.10255 336.2
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.