CID 58153

Vanillylamine, n-heptanoyl-, acetate

Structural Information

Molecular Formula
C17H25NO4
SMILES
CCCCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)C)OC
InChI
InChI=1S/C17H25NO4/c1-4-5-6-7-8-17(20)18-12-14-9-10-15(22-13(2)19)16(11-14)21-3/h9-11H,4-8,12H2,1-3H3,(H,18,20)
InChIKey
MHCUTVAZEAWWON-UHFFFAOYSA-N
Compound name
[4-[(heptanoylamino)methyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.17834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18562 174.8
[M+Na]+ 330.16756 184.0
[M+NH4]+ 325.21216 180.0
[M+K]+ 346.14150 178.4
[M-H]- 306.17106 175.2
[M+Na-2H]- 328.15301 177.8
[M]+ 307.17779 175.8
[M]- 307.17889 175.8
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.