CID 106544

68084-15-1

Structural Information

Molecular Formula
C35H28N6O14S3
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O14S3/c1-54-27-6-4-3-5-25(27)38-40-31-29(57(48,49)50)15-18-13-20(7-10-23(18)33(31)42)36-35(44)37-21-8-11-24-19(14-21)16-30(58(51,52)53)32(34(24)43)41-39-26-17-22(56(45,46)47)9-12-28(26)55-2/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
QLXDCEYSCLLROO-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.0826 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.08988 262.2
[M+Na]+ 875.07182 269.6
[M+NH4]+ 870.11642 267.5
[M+K]+ 891.04576 266.9
[M-H]- 851.07532 262.3
[M+Na-2H]- 873.05727 288.6
[M]+ 852.08205 266.0
[M]- 852.08315 266.0
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.