CID 3078717

Nonyl 2-(4-acetamidobutyryl)-5-chlorohydrocinnamate

Structural Information

Molecular Formula
C24H36ClNO4
SMILES
CCCCCCCCCOC(=O)CCC1=C(C=CC(=C1)Cl)C(=O)CCCNC(=O)C
InChI
InChI=1S/C24H36ClNO4/c1-3-4-5-6-7-8-9-17-30-24(29)15-12-20-18-21(25)13-14-22(20)23(28)11-10-16-26-19(2)27/h13-14,18H,3-12,15-17H2,1-2H3,(H,26,27)
InChIKey
FMMDYFHBIZWHQF-UHFFFAOYSA-N
Compound name
nonyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

437.23328 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.24056 210.9
[M+Na]+ 460.22250 213.6
[M-H]- 436.22600 212.5
[M+NH4]+ 455.26710 221.0
[M+K]+ 476.19644 208.1
[M+H-H2O]+ 420.23054 203.1
[M+HCOO]- 482.23148 225.5
[M+CH3COO]- 496.24713 233.6
[M+Na-2H]- 458.20795 206.1
[M]+ 437.23273 220.0
[M]- 437.23383 220.0
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

patents stripe