CID 91825641

O-pimelyl-l-carnitine

Structural Information

Molecular Formula
C14H26NO6
SMILES
C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCC(=O)O
InChI
InChI=1S/C14H25NO6/c1-15(2,3)10-11(9-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/p+1/t11-/m1/s1
InChIKey
NTBUXPPQHCFLOM-LLVKDONJSA-O
Compound name
[(2R)-3-carboxy-2-(6-carboxyhexanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

304.17603 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.18331 169.6
[M+Na]+ 327.16525 172.3
[M-H]- 303.16875 167.7
[M+NH4]+ 322.20985 185.7
[M+K]+ 343.13919 167.0
[M+H-H2O]+ 287.17329 166.8
[M+HCOO]- 349.17423 191.5
[M+CH3COO]- 363.18988 198.2
[M+Na-2H]- 325.15070 171.5
[M]+ 304.17548 172.6
[M]- 304.17658 172.6
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.