CID 54074509

137132-43-5

Structural Information

Molecular Formula
C17H32NO4
SMILES
CCCCCCCC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h11-12,15H,5-10,13-14H2,1-4H3/p+1
InChIKey
MITAQTMTDSXVQD-UHFFFAOYSA-O
Compound name
(3-carboxy-2-dec-2-enoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

116
Patents

314.23312 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.24040 179.0
[M+Na]+ 337.22234 181.5
[M-H]- 313.22584 178.1
[M+NH4]+ 332.26694 195.3
[M+K]+ 353.19628 174.6
[M+H-H2O]+ 297.23038 175.8
[M+HCOO]- 359.23132 204.8
[M+CH3COO]- 373.24697 204.2
[M+Na-2H]- 335.20779 180.5
[M]+ 314.23257 182.8
[M]- 314.23367 182.8
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