CID 5877506

Nsc622436

Structural Information

Molecular Formula
C30H25ClN4O6
SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C(\CCCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])/CC(=O)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C30H25ClN4O6/c31-22-13-11-19(12-14-22)27(36)18-24(8-4-10-29(38)32-23-7-3-9-25(17-23)35(40)41)33-34-30(39)26-15-20-5-1-2-6-21(20)16-28(26)37/h1-3,5-7,9,11-17,37H,4,8,10,18H2,(H,32,38)(H,34,39)/b33-24+
InChIKey
VPNAIQGDXKCXIY-IWBSIUBASA-N
Compound name
N-[(E)-[1-(4-chlorophenyl)-7-(3-nitroanilino)-1,7-dioxoheptan-3-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.14624 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.15352 232.7
[M+Na]+ 595.13546 232.0
[M-H]- 571.13896 241.0
[M+NH4]+ 590.18006 234.4
[M+K]+ 611.10940 223.6
[M+H-H2O]+ 555.14350 225.8
[M+HCOO]- 617.14444 248.7
[M+CH3COO]- 631.16009 253.8
[M+Na-2H]- 593.12091 234.5
[M]+ 572.14569 234.0
[M]- 572.14679 234.0
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.