CID 135484918

Nsc673122

Structural Information

Molecular Formula
C30H20N4O12
SMILES
C1=CC(=C(C=C1/C=C/C2=CC(=C(C=C2)N=NC3=C(C=C(C=C3O)O)C(=O)O)C(=O)O)C(=O)O)N=NC4=C(C=C(C=C4O)O)C(=O)O
InChI
InChI=1S/C30H20N4O12/c35-15-9-19(29(43)44)25(23(37)11-15)33-31-21-5-3-13(7-17(21)27(39)40)1-2-14-4-6-22(18(8-14)28(41)42)32-34-26-20(30(45)46)10-16(36)12-24(26)38/h1-12,35-38H,(H,39,40)(H,41,42)(H,43,44)(H,45,46)/b2-1+,33-31?,34-32?
InChIKey
ZRXXXQLBONVSBT-FSHNDARCSA-N
Compound name
2-[[2-carboxy-4-[(E)-2-[3-carboxy-4-[(2-carboxy-4,6-dihydroxyphenyl)diazenyl]phenyl]ethenyl]phenyl]diazenyl]-3,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.1078 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.11508 241.4
[M+Na]+ 651.09702 247.5
[M-H]- 627.10052 243.4
[M+NH4]+ 646.14162 245.2
[M+K]+ 667.07096 239.0
[M+H-H2O]+ 611.10506 223.2
[M+HCOO]- 673.10600 246.7
[M+CH3COO]- 687.12165 274.9
[M+Na-2H]- 649.08247 270.1
[M]+ 628.10725 270.7
[M]- 628.10835 270.7
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.