CID 135666472

Einecs 300-406-0

Structural Information

Molecular Formula
C26H17N5O14S3
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)[N+](=O)[O-])O)S(=O)(=O)O)O
InChI
InChI=1S/C26H17N5O14S3/c32-20-6-5-12-3-1-2-4-16(12)23(20)29-27-17-9-14(46(37,38)39)7-13-8-21(48(43,44)45)24(26(34)22(13)17)30-28-18-10-15(47(40,41)42)11-19(25(18)33)31(35)36/h1-11,32-34H,(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
YGQOEPLGJKWCPD-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

718.9934 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.00068 239.1
[M+Na]+ 741.98262 251.8
[M-H]- 717.98612 244.3
[M+NH4]+ 737.02722 247.0
[M+K]+ 757.95656 241.0
[M+H-H2O]+ 701.99066 228.2
[M+HCOO]- 763.99160 248.5
[M+CH3COO]- 778.00725 270.5
[M+Na-2H]- 739.96807 271.0
[M]+ 718.99285 287.7
[M]- 718.99395 287.7
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.