CID 136160624

Chromate(5-), bis(4-(hydroxy-kappao)-7-(2-(2-hydroxy-1-naphthalenyl)diazenyl)-3-(2-(2-(hydroxy-kappao)-3-nitro-5-sulfophenyl)diazenyl)-2-naphthalenesulfonato(4-))-, sodium (1:5)

Structural Information

Molecular Formula
C26H17N5O11S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)[N+](=O)[O-])O)S(=O)(=O)O)O
InChI
InChI=1S/C26H17N5O11S2/c32-21-8-5-13-3-1-2-4-17(13)23(21)29-27-15-6-7-18-14(9-15)10-22(44(40,41)42)24(25(18)33)30-28-19-11-16(43(37,38)39)12-20(26(19)34)31(35)36/h1-12,32-34H,(H,37,38,39)(H,40,41,42)
InChIKey
NXKYMTYNWROYFY-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

639.0366 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.04388 232.5
[M+Na]+ 662.02582 244.3
[M-H]- 638.02932 236.4
[M+NH4]+ 657.07042 239.9
[M+K]+ 677.99976 234.7
[M+H-H2O]+ 622.03386 220.0
[M+HCOO]- 684.03480 241.5
[M+CH3COO]- 698.05045 262.2
[M+Na-2H]- 660.01127 265.1
[M]+ 639.03605 280.7
[M]- 639.03715 280.7
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.