CID 3023112

Ns00063633

Structural Information

Molecular Formula
C18H33NO4
SMILES
CCCCCCCCCC=CCC(CC(=O)O)C(=O)OCCN
InChI
InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-17(20)21)18(22)23-14-13-19/h10-11,16H,2-9,12-15,19H2,1H3,(H,20,21)
InChIKey
ZAWTZNFCJOLJOO-UHFFFAOYSA-N
Compound name
3-(2-aminoethoxycarbonyl)pentadec-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.24097 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.248246 187.1
[M+Na]+ 350.230188 188.1
[M-H]- 326.233694 183.3
[M+NH4]+ 345.274793 199.6
[M+K]+ 366.204128 185.2
[M+H-H2O]+ 310.238230 179.9
[M+HCOO]- 372.239171 204.4
[M+CH3COO]- 386.254821 211.4
[M+Na-2H]- 348.215636 182.8
[M]+ 327.24042142 190.6
[M]- 327.24151858 190.6
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.