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 179.6
[M-H]- 306.17106 177.7
[M+NH4]+ 325.21216 189.5
[M+K]+ 346.14150 177.8
[M+H-H2O]+ 290.17560 167.2
[M+HCOO]- 352.17654 197.0
[M+CH3COO]- 366.19219 209.5
[M+Na-2H]- 328.15301 175.2
[M]+ 307.17779 180.5
[M]- 307.17889 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.