CID 106324

67990-26-5

Structural Information

Molecular Formula
C25H22N4O6S
SMILES
CC1=CC(=C(C=C1)OC)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)N)S(=O)(=O)O
InChI
InChI=1S/C25H22N4O6S/c1-14-3-10-21(35-2)20(11-14)28-29-23-22(36(32,33)34)13-16-12-18(8-9-19(16)24(23)30)27-25(31)15-4-6-17(26)7-5-15/h3-13,30H,26H2,1-2H3,(H,27,31)(H,32,33,34)
InChIKey
HWVOZRDFJBUWNP-UHFFFAOYSA-N
Compound name
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.126 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.133276 216.8
[M+Na]+ 529.115218 222.7
[M-H]- 505.118724 226.8
[M+NH4]+ 524.159823 222.7
[M+K]+ 545.089158 218.8
[M+H-H2O]+ 489.123260 206.0
[M+HCOO]- 551.124201 235.1
[M+CH3COO]- 565.139851 251.9
[M+Na-2H]- 527.100666 221.1
[M]+ 506.12545142 221.1
[M]- 506.12654858 221.1
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.