CID 9569991

Nsc630373

Structural Information

Molecular Formula
C31H28N4O8
SMILES
COC1=C(C=CC(=C1)C(=O)C/C(=N/NC(=O)C2=CC3=CC=CC=C3C=C2O)/CCCC(=O)NC4=CC=CC=C4[N+](=O)[O-])O
InChI
InChI=1S/C31H28N4O8/c1-43-29-17-21(13-14-26(29)36)27(37)18-22(9-6-12-30(39)32-24-10-4-5-11-25(24)35(41)42)33-34-31(40)23-15-19-7-2-3-8-20(19)16-28(23)38/h2-5,7-8,10-11,13-17,36,38H,6,9,12,18H2,1H3,(H,32,39)(H,34,40)/b33-22+
InChIKey
DXKQDINBZYIUQK-STKMKYKTSA-N
Compound name
3-hydroxy-N-[(E)-[1-(4-hydroxy-3-methoxyphenyl)-7-(2-nitroanilino)-1,7-dioxoheptan-3-ylidene]amino]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.19073 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.19801 233.1
[M+Na]+ 607.17995 230.9
[M-H]- 583.18345 240.5
[M+NH4]+ 602.22455 232.6
[M+K]+ 623.15389 225.0
[M+H-H2O]+ 567.18799 224.9
[M+HCOO]- 629.18893 251.6
[M+CH3COO]- 643.20458 257.2
[M+Na-2H]- 605.16540 234.9
[M]+ 584.19018 232.9
[M]- 584.19128 232.9
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.