CID 120017

28706-22-1

Structural Information

Molecular Formula
C35H28N6O15S4
SMILES
COC1=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)OC)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O15S4/c1-55-29-15-19(9-11-27(29)40-38-21-13-25-23(33(17-21)59(49,50)51)5-3-7-31(25)57(43,44)45)36-35(42)37-20-10-12-28(30(16-20)56-2)41-39-22-14-26-24(34(18-22)60(52,53)54)6-4-8-32(26)58(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
YHTGAJJCLUOAAK-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]carbamoylamino]-2-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.04956 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.05684 263.9
[M+Na]+ 923.03878 271.8
[M+NH4]+ 918.08338 269.3
[M+K]+ 939.01272 269.0
[M-H]- 899.04228 264.3
[M+Na-2H]- 921.02423 291.2
[M]+ 900.04901 267.8
[M]- 900.05011 267.8
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.