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
2
Annotation Hits

0
References

417
Patents

332.1835 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.19078 178.5
[M+Na]+ 355.17272 181.5
[M+NH4]+ 350.21732 187.9
[M+K]+ 371.14666 183.4
[M-H]- 331.17622 171.1
[M+Na-2H]- 353.15817 174.4
[M]+ 332.18295 176.0
[M]- 332.18405 176.0
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

patents stripe