CID 136075748

60271-31-0

Structural Information

Molecular Formula
C34H26N6O12S3
SMILES
CC1=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=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O12S3/c1-18-7-10-24(53(44,45)46)17-27(18)38-40-31-29(55(50,51)52)16-20-14-23(9-12-26(20)33(31)42)36-34(43)35-22-8-11-25-19(13-22)15-28(54(47,48)49)30(32(25)41)39-37-21-5-3-2-4-6-21/h2-17,41-42H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
QWLZFUDAEORKPC-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methyl-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.0771 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.08438 272.9
[M+Na]+ 829.06632 286.3
[M-H]- 805.06982 277.4
[M+NH4]+ 824.11092 280.0
[M+K]+ 845.04026 274.3
[M+H-H2O]+ 789.07436 258.1
[M+HCOO]- 851.07530 280.7
[M+CH3COO]- 865.09095 283.3
[M+Na-2H]- 827.05177 298.5
[M]+ 806.07655 316.8
[M]- 806.07765 316.8
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.