CID 136072299

75268-77-8

Structural Information

Molecular Formula
C34H25N5O14S3
SMILES
CC(=O)NC1=CC=CC2=CC(=C(C(=C21)O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=C6C=CC=C(C6=C5O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H25N5O14S3/c1-16(40)35-23-6-2-4-19-14-27(55(48,49)50)31(33(43)29(19)23)38-36-21-10-8-17(12-24(21)41)18-9-11-22(25(42)13-18)37-39-32-28(56(51,52)53)15-20-5-3-7-26(54(45,46)47)30(20)34(32)44/h2-15,41-44H,1H3,(H,35,40)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
XVXHHSFXMDRPGP-UHFFFAOYSA-N
Compound name
7-[[4-[4-[(8-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-8-hydroxynaphthalene-1,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

823.056 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.06328 255.2
[M+Na]+ 846.04522 262.4
[M+NH4]+ 841.08982 260.2
[M+K]+ 862.01916 260.7
[M-H]- 822.04872 254.9
[M+Na-2H]- 844.03067 281.7
[M]+ 823.05545 258.6
[M]- 823.05655 258.6
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.