CID 105351

Dtxsid0070447

Structural Information

Molecular Formula
C29H24N6O7
SMILES
CC1=CC(=CC(=C1O)N=NC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)N=NC4=C(C(=CC(=C4)C(=O)O)C)O)C(=O)O
InChI
InChI=1S/C29H24N6O7/c1-15-11-17(27(38)39)13-23(25(15)36)34-32-21-7-3-19(4-8-21)30-29(42)31-20-5-9-22(10-6-20)33-35-24-14-18(28(40)41)12-16(2)26(24)37/h3-14,36-37H,1-2H3,(H,38,39)(H,40,41)(H2,30,31,42)
InChIKey
OWSTVAFCRFEAEI-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(5-carboxy-2-hydroxy-3-methylphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-4-hydroxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

568.17065 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.17793 233.5
[M+Na]+ 591.15987 236.1
[M-H]- 567.16337 246.6
[M+NH4]+ 586.20447 234.5
[M+K]+ 607.13381 235.5
[M+H-H2O]+ 551.16791 220.0
[M+HCOO]- 613.16885 259.2
[M+CH3COO]- 627.18450 273.2
[M+Na-2H]- 589.14532 234.2
[M]+ 568.17010 235.5
[M]- 568.17120 235.5
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.