CID 5863398

Nsc631668

Structural Information

Molecular Formula
C36H39N3O4
SMILES
CCC/C(=N\NC(=O)C1=CC2=CC=CC=C2C=C1O)/C(CC)C(=O)CCC(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C36H39N3O4/c1-3-13-32(37-38-36(43)31-22-28-18-11-12-19-29(28)23-34(31)41)30(4-2)33(40)20-21-35(42)39(24-26-14-7-5-8-15-26)25-27-16-9-6-10-17-27/h5-12,14-19,22-23,30,41H,3-4,13,20-21,24-25H2,1-2H3,(H,38,43)/b37-32+
InChIKey
FOVNXGUJLKOQDP-BQNXFWFHSA-N
Compound name
N-[(E)-[9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.29407 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.30135 245.0
[M+Na]+ 600.28329 242.0
[M-H]- 576.28679 253.4
[M+NH4]+ 595.32789 246.8
[M+K]+ 616.25723 238.3
[M+H-H2O]+ 560.29133 231.9
[M+HCOO]- 622.29227 262.0
[M+CH3COO]- 636.30792 268.3
[M+Na-2H]- 598.26874 241.4
[M]+ 577.29352 246.4
[M]- 577.29462 246.4
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.