CID 135853695

70210-44-5

Structural Information

Molecular Formula
C36H27N11O8
SMILES
CC1=NNC(=O)C1N=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4O)O)N=NC5=C(C=CC(=C5)N=NC6=CC(=C(C=C6)O)C(=O)O)O
InChI
InChI=1S/C36H27N11O8/c1-18-33(35(53)47-38-18)46-40-22-8-6-20(7-9-22)37-34(52)19-2-4-21(5-3-19)39-43-27-16-28(32(51)17-31(27)50)45-44-26-15-24(11-13-30(26)49)42-41-23-10-12-29(48)25(14-23)36(54)55/h2-17,33,48-51H,1H3,(H,37,52)(H,47,53)(H,54,55)
InChIKey
MUDNRUJSMMMVDE-UHFFFAOYSA-N
Compound name
5-[[3-[[2,4-dihydroxy-5-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxyphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.2044 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.21168 265.2
[M+Na]+ 764.19362 272.3
[M-H]- 740.19712 265.0
[M+NH4]+ 759.23822 269.1
[M+K]+ 780.16756 268.1
[M+H-H2O]+ 724.20166 244.5
[M+HCOO]- 786.20260 269.8
[M+CH3COO]- 800.21825 272.5
[M+Na-2H]- 762.17907 293.1
[M]+ 741.20385 302.5
[M]- 741.20495 302.5
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.