CID 105892

67874-60-6

Structural Information

Molecular Formula
C28H22N6O7
SMILES
CC1=CC(=CC(=C1O)C(=O)O)N=NC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O
InChI
InChI=1S/C28H22N6O7/c1-15-12-21(14-23(25(15)36)27(39)40)34-32-19-8-4-17(5-9-19)30-28(41)29-16-2-6-18(7-3-16)31-33-20-10-11-24(35)22(13-20)26(37)38/h2-14,35-36H,1H3,(H,37,38)(H,39,40)(H2,29,30,41)
InChIKey
VLIVAIXAXRSOKP-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

554.15497 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.16225 231.5
[M+Na]+ 577.14419 240.6
[M+NH4]+ 572.18879 233.0
[M+K]+ 593.11813 236.3
[M-H]- 553.14769 239.3
[M+Na-2H]- 575.12964 239.2
[M]+ 554.15442 234.3
[M]- 554.15552 234.3
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.