CID 5387974

Nsc630299

Structural Information

Molecular Formula
C27H28N4O6
SMILES
CC(C)C/C(=N/NC(=O)C1=CC2=CC=CC=C2C=C1O)/CC(=O)CCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C27H28N4O6/c1-17(2)13-20(29-30-27(35)22-14-18-7-3-4-8-19(18)15-25(22)33)16-21(32)11-12-26(34)28-23-9-5-6-10-24(23)31(36)37/h3-10,14-15,17,33H,11-13,16H2,1-2H3,(H,28,34)(H,30,35)/b29-20-
InChIKey
VKNRUNFMKDDCJL-BRPDVVIDSA-N
Compound name
3-hydroxy-N-[(Z)-[2-methyl-9-(2-nitroanilino)-6,9-dioxononan-4-ylidene]amino]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2009 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.20818 218.0
[M+Na]+ 527.19012 216.5
[M-H]- 503.19362 223.5
[M+NH4]+ 522.23472 222.1
[M+K]+ 543.16406 210.1
[M+H-H2O]+ 487.19816 211.7
[M+HCOO]- 549.19910 237.5
[M+CH3COO]- 563.21475 245.1
[M+Na-2H]- 525.17557 218.7
[M]+ 504.20035 217.0
[M]- 504.20145 217.0
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.