CID 105892

Z3b2f0e8hx

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 227.5
[M+Na]+ 577.14419 229.7
[M-H]- 553.14769 240.4
[M+NH4]+ 572.18879 228.7
[M+K]+ 593.11813 229.1
[M+H-H2O]+ 537.15223 214.0
[M+HCOO]- 599.15317 253.6
[M+CH3COO]- 613.16882 268.9
[M+Na-2H]- 575.12964 229.5
[M]+ 554.15442 228.7
[M]- 554.15552 228.7
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.