CID 117974570

Schembl16594357

Structural Information

Molecular Formula
C17H28NO4
SMILES
CCCC=CC=CC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C17H27NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h7-12,15H,5-6,13-14H2,1-4H3/p+1
InChIKey
AEIBVNCGRVRHQU-UHFFFAOYSA-O
Compound name
(3-carboxy-2-deca-2,4,6-trienoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

310.20184 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20912 175.9
[M+Na]+ 333.19106 179.2
[M-H]- 309.19456 175.2
[M+NH4]+ 328.23566 191.5
[M+K]+ 349.16500 171.1
[M+H-H2O]+ 293.19910 173.0
[M+HCOO]- 355.20004 202.0
[M+CH3COO]- 369.21569 200.8
[M+Na-2H]- 331.17651 177.6
[M]+ 310.20129 178.2
[M]- 310.20239 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe