CID 156961461

3,4-dimethylideneheptanedioylcarnitine

Structural Information

Molecular Formula
C16H26NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(=C)C(=C)CCC(=O)O
InChI
InChI=1S/C16H25NO6/c1-11(6-7-14(18)19)12(2)8-16(22)23-13(9-15(20)21)10-17(3,4)5/h13H,1-2,6-10H2,3-5H3,(H-,18,19,20,21)/p+1
InChIKey
HPBQKMKACJFFPB-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(6-carboxy-3,4-dimethylidenehexanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.17603 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18331 180.6
[M+Na]+ 351.16525 190.6
[M-H]- 327.16875 185.7
[M+NH4]+ 346.20985 189.3
[M+K]+ 367.13919 169.9
[M+H-H2O]+ 311.17329 171.1
[M+HCOO]- 373.17423 187.5
[M+CH3COO]- 387.18988 203.8
[M+Na-2H]- 349.15070 172.4
[M]+ 328.17548 179.5
[M]- 328.17658 179.5
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.