CID 136033743

Einecs 289-532-4

Structural Information

Molecular Formula
C39H27N5O14S3
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C7C=CC(=CC7=CC(=C6O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C39H27N5O14S3/c45-31-16-21(6-12-29(31)41-43-35-27-11-9-26(59(50,51)52)15-24(27)19-34(38(35)48)61(56,57)58)22-7-13-30(32(46)17-22)42-44-36-33(60(53,54)55)18-23-14-25(8-10-28(23)37(36)47)40-39(49)20-4-2-1-3-5-20/h1-19,45-48H,(H,40,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
DAQRQFUEABKDGB-UHFFFAOYSA-N
Compound name
4-[[4-[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

885.07166 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.07894 284.2
[M+Na]+ 908.06088 298.8
[M-H]- 884.06438 290.1
[M+NH4]+ 903.10548 291.8
[M+K]+ 924.03482 285.2
[M+H-H2O]+ 868.06892 269.1
[M+HCOO]- 930.06986 292.3
[M+CH3COO]- 944.08551 294.6
[M+Na-2H]- 906.04633 308.8
[M]+ 885.07111 328.9
[M]- 885.07221 328.9
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.