CID 106362

68015-59-8

Structural Information

Molecular Formula
C35H28N4O15S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C=C(C(=CC3=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)OS(=O)(=O)C4=CC=CC=C4)OC)NC(=O)NC5=CC6=CC(=CC(=C6C=C5)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N4O15S4/c1-19-10-30(37-35(41)36-22-8-9-26-20(11-22)12-25(16-31(26)40)56(45,46)47)32(53-2)18-28(19)38-39-29-15-24(55(42,43)44)13-21-14-34(57(48,49)50)33(17-27(21)29)54-58(51,52)23-6-4-3-5-7-23/h3-18,40H,1-2H3,(H2,36,37,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
OXULSNOGWMPUPF-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyloxy)-5-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.0434 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.05068 269.8
[M+Na]+ 895.03262 284.7
[M-H]- 871.03612 275.6
[M+NH4]+ 890.07722 277.4
[M+K]+ 911.00656 269.5
[M+H-H2O]+ 855.04066 257.0
[M+HCOO]- 917.04160 278.2
[M+CH3COO]- 931.05725 280.8
[M+Na-2H]- 893.01807 291.8
[M]+ 872.04285 311.6
[M]- 872.04395 311.6
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

No patent data available for this compound.