CID 135854069

69898-39-1

Structural Information

Molecular Formula
C31H24N4O7S
SMILES
COC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=CC=CC(=C4)C(=O)NC5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C31H24N4O7S/c1-42-24-13-9-21(10-14-24)33-31(38)27-18-19-5-2-3-8-26(19)28(29(27)36)35-34-23-7-4-6-20(17-23)30(37)32-22-11-15-25(16-12-22)43(39,40)41/h2-18,36H,1H3,(H,32,37)(H,33,38)(H,39,40,41)
InChIKey
FMOHAEIAGULMJB-UHFFFAOYSA-N
Compound name
4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzoyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.1366 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14388 234.9
[M+Na]+ 619.12582 237.7
[M-H]- 595.12932 247.1
[M+NH4]+ 614.17042 235.9
[M+K]+ 635.09976 234.6
[M+H-H2O]+ 579.13386 222.3
[M+HCOO]- 641.13480 252.1
[M+CH3COO]- 655.15045 266.0
[M+Na-2H]- 617.11127 240.7
[M]+ 596.13605 238.8
[M]- 596.13715 238.8
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.