CID 111980

Einecs 273-655-5

Structural Information

Molecular Formula
C35H28N6O13S4
SMILES
CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)C)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O13S4/c1-19-11-23(7-9-31(19)40-38-25-5-3-21-13-27(55(43,44)45)17-33(29(21)15-25)57(49,50)51)36-35(42)37-24-8-10-32(20(2)12-24)41-39-26-6-4-22-14-28(56(46,47)48)18-34(30(22)16-26)58(52,53)54/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
DUZQWUHZMRUUPV-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.0597 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.06698 259.8
[M+Na]+ 891.04892 267.6
[M+NH4]+ 886.09352 265.1
[M+K]+ 907.02286 264.8
[M-H]- 867.05242 260.0
[M+Na-2H]- 889.03437 286.6
[M]+ 868.05915 263.6
[M]- 868.06025 263.6
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

patents stripe