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
2
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]+ 742.211676 265.2
[M+Na]+ 764.193618 272.3
[M-H]- 740.197124 265.0
[M+NH4]+ 759.238223 269.1
[M+K]+ 780.167558 268.1
[M+H-H2O]+ 724.201660 244.5
[M+HCOO]- 786.202601 269.8
[M+CH3COO]- 800.218251 272.5
[M+Na-2H]- 762.179066 293.1
[M]+ 741.20385142 302.5
[M]- 741.20494858 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.