CID 169824

Dtxsid40885419

Structural Information

Molecular Formula
C23H19N5O7S2
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O)N=NC4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C23H19N5O7S2/c1-13-10-17(5-9-20(13)27-25-16-3-6-18(7-4-16)36(30,31)32)26-28-22-21(37(33,34)35)12-14-11-15(24)2-8-19(14)23(22)29/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKey
VUYYBPQNFOUNSL-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[3-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0726 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.07988 220.6
[M+Na]+ 564.06182 226.5
[M-H]- 540.06532 230.4
[M+NH4]+ 559.10642 225.0
[M+K]+ 580.03576 221.6
[M+H-H2O]+ 524.06986 209.9
[M+HCOO]- 586.07080 236.0
[M+CH3COO]- 600.08645 257.5
[M+Na-2H]- 562.04727 230.3
[M]+ 541.07205 225.6
[M]- 541.07315 225.6
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.