CID 165415732

Acylcarnitine c14:2

Structural Information

Molecular Formula
C21H38NO4
SMILES
C/C=C\C/C=C\CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h5-6,8-9,19H,7,10-18H2,1-4H3/p+1/b6-5-,9-8-
InChIKey
WUGQSRXVMXEIJA-AFJQJTPPSA-O
Compound name
[3-carboxy-2-[(9Z,12Z)-tetradeca-9,12-dienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.2801 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.28738 196.0
[M+Na]+ 391.26932 213.2
[M-H]- 367.27282 201.5
[M+NH4]+ 386.31392 208.3
[M+K]+ 407.24326 188.8
[M+H-H2O]+ 351.27736 192.2
[M+HCOO]- 413.27830 216.8
[M+CH3COO]- 427.29395 214.5
[M+Na-2H]- 389.25477 195.6
[M]+ 368.27955 203.3
[M]- 368.28065 203.3
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.