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
3
Annotation Hits

0
References

472
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 179.9
[M+Na]+ 355.17272 181.6
[M-H]- 331.17622 174.5
[M+NH4]+ 350.21732 182.4
[M+K]+ 371.14666 180.7
[M+H-H2O]+ 315.18076 174.3
[M+HCOO]- 377.18170 185.4
[M+CH3COO]- 391.19735 204.3
[M+Na-2H]- 353.15817 176.8
[M]+ 332.18295 184.1
[M]- 332.18405 184.1
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