CID 22287958

Isodecyl citrate

Structural Information

Molecular Formula

C₁₆H₂₈O₇

SMILES

CC(C)CCCCCCCOC(=O)CC(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C16H28O7/c1-12(2)8-6-4-3-5-7-9-23-14(19)11-16(22,15(20)21)10-13(17)18/h12,22H,3-11H2,1-2H3,(H,17,18)(H,20,21)

InChIKey

BYZJEUMAMGGQNP-UHFFFAOYSA-N

Compound name

2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 562
Patents: 332.1835 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	333.190776	179.9
[M+Na]+	355.172718	181.6
[M-H]-	331.176224	174.5
[M+NH4]+	350.217323	182.4
[M+K]+	371.146658	180.7
[M+H-H2O]+	315.180760	174.3
[M+HCOO]-	377.181701	185.4
[M+CH3COO]-	391.197351	204.3
[M+Na-2H]-	353.158166	176.8
[M]+	332.18295142	184.1
[M]-	332.18404858	184.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe