CID 18576

25738-24-3

Structural Information

Molecular Formula
C35H28N6O13S4
SMILES
CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O13S4/c1-19-13-21(9-11-29(19)40-38-23-15-27-25(33(17-23)57(49,50)51)5-3-7-31(27)55(43,44)45)36-35(42)37-22-10-12-30(20(2)14-22)41-39-24-16-28-26(34(18-24)58(52,53)54)6-4-8-32(28)56(46,47)48/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
XFUDRSZJCBDNPN-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

592
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

literature stripe

Patent stripe

patents stripe