CID 156960988

3,4-dimethylidenedecanedioylcarnitine

Structural Information

Molecular Formula
C19H32NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(=C)C(=C)CCCCCC(=O)O
InChI
InChI=1S/C19H31NO6/c1-14(9-7-6-8-10-17(21)22)15(2)11-19(25)26-16(12-18(23)24)13-20(3,4)5/h16H,1-2,6-13H2,3-5H3,(H-,21,22,23,24)/p+1
InChIKey
OQVHBHXJTUFMDS-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(9-carboxy-3,4-dimethylidenenonanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.22296 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.23024 191.8
[M+Na]+ 393.21218 201.2
[M-H]- 369.21568 195.8
[M+NH4]+ 388.25678 200.3
[M+K]+ 409.18612 195.4
[M+H-H2O]+ 353.22022 188.7
[M+HCOO]- 415.22116 197.3
[M+CH3COO]- 429.23681 212.6
[M+Na-2H]- 391.19763 185.8
[M]+ 370.22241 190.3
[M]- 370.22351 190.3
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.