CID 174142

Einecs 278-927-7

Structural Information

Molecular Formula
C31H44N2O4
SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC=NC2=CC=C(C=C2)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C31H44N2O4/c1-5-9-11-24(7-3)21-36-30(34)26-13-17-28(18-14-26)32-23-33-29-19-15-27(16-20-29)31(35)37-22-25(8-4)12-10-6-2/h13-20,23-25H,5-12,21-22H2,1-4H3,(H,32,33)
InChIKey
PKKUYZUMEURUIE-UHFFFAOYSA-N
Compound name
2-ethylhexyl 4-[[4-(2-ethylhexoxycarbonyl)phenyl]iminomethylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

508.3301 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.33738 234.8
[M+Na]+ 531.31932 233.7
[M-H]- 507.32282 239.9
[M+NH4]+ 526.36392 240.5
[M+K]+ 547.29326 230.0
[M+H-H2O]+ 491.32736 223.2
[M+HCOO]- 553.32830 254.1
[M+CH3COO]- 567.34395 254.1
[M+Na-2H]- 529.30477 229.0
[M]+ 508.32955 241.6
[M]- 508.33065 241.6
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.