CID 156960970

3,4-dimethylidenenonanedioylcarnitine

Structural Information

Molecular Formula
C18H30NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(=C)C(=C)CCCCC(=O)O
InChI
InChI=1S/C18H29NO6/c1-13(8-6-7-9-16(20)21)14(2)10-18(24)25-15(11-17(22)23)12-19(3,4)5/h15H,1-2,6-12H2,3-5H3,(H-,20,21,22,23)/p+1
InChIKey
BWXNWHUDCQRSKQ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(8-carboxy-3,4-dimethylideneoctanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.2073 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21458 188.1
[M+Na]+ 379.19652 197.7
[M-H]- 355.20002 192.5
[M+NH4]+ 374.24112 196.7
[M+K]+ 395.17046 191.5
[M+H-H2O]+ 339.20456 185.1
[M+HCOO]- 401.20550 194.1
[M+CH3COO]- 415.22115 209.7
[M+Na-2H]- 377.18197 182.6
[M]+ 356.20675 186.7
[M]- 356.20785 186.7
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.