CID 6449058

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

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]+ 349.175796 184.3
[M+Na]+ 371.157738 186.3
[M-H]- 347.161244 185.3
[M+NH4]+ 366.202343 195.5
[M+K]+ 387.131678 184.2
[M+H-H2O]+ 331.165780 176.1
[M+HCOO]- 393.166721 204.2
[M+CH3COO]- 407.182371 215.8
[M+Na-2H]- 369.143186 182.5
[M]+ 348.16797142 185.9
[M]- 348.16906858 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