CID 156962811

4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoylcarnitine

Structural Information

Molecular Formula
C18H28NO9S
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCC(CC1=CC(=CC=C1)OS(=O)(=O)O)O
InChI
InChI=1S/C18H27NO9S/c1-19(2,3)12-16(11-17(21)22)27-18(23)8-7-14(20)9-13-5-4-6-15(10-13)28-29(24,25)26/h4-6,10,14,16,20H,7-9,11-12H2,1-3H3,(H-,21,22,24,25,26)/p+1
InChIKey
RLYFJLWYGAAMIZ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[4-hydroxy-5-(3-sulfooxyphenyl)pentanoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.14847 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15575 190.9
[M+Na]+ 457.13769 196.0
[M+NH4]+ 452.18229 192.6
[M+K]+ 473.11163 196.2
[M-H]- 433.14119 187.3
[M+Na-2H]- 455.12314 191.1
[M]+ 434.14792 190.7
[M]- 434.14902 190.7
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.