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]+ 308.185616 174.8
[M+Na]+ 330.167558 179.6
[M-H]- 306.171064 177.7
[M+NH4]+ 325.212163 189.5
[M+K]+ 346.141498 177.8
[M+H-H2O]+ 290.175600 167.2
[M+HCOO]- 352.176541 197.0
[M+CH3COO]- 366.192191 209.5
[M+Na-2H]- 328.153006 175.2
[M]+ 307.17779142 180.5
[M]- 307.17888858 180.5
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.