CID 6449058

6-((2-(acetylamino)-3-(4-methoxyphenyl)-1-oxo-2-propenyl)amino)hexanoic acid

Structural Information

Molecular Formula
C18H24N2O5
SMILES
CC(=O)N/C(=C\C1=CC=C(C=C1)OC)/C(=O)NCCCCCC(=O)O
InChI
InChI=1S/C18H24N2O5/c1-13(21)20-16(12-14-7-9-15(25-2)10-8-14)18(24)19-11-5-3-4-6-17(22)23/h7-10,12H,3-6,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/b16-12-
InChIKey
PUJJFYRIUAKNBK-VBKFSLOCSA-N
Compound name
6-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

348.16852 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.17580 184.3
[M+Na]+ 371.15774 186.3
[M-H]- 347.16124 185.3
[M+NH4]+ 366.20234 195.5
[M+K]+ 387.13168 184.2
[M+H-H2O]+ 331.16578 176.1
[M+HCOO]- 393.16672 204.2
[M+CH3COO]- 407.18237 215.8
[M+Na-2H]- 369.14319 182.5
[M]+ 348.16797 185.9
[M]- 348.16907 185.9
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