CID 155780

73231-04-6

Structural Information

Molecular Formula
C21H40O4
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)O
InChI
InChI=1S/C21H40O4/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)25-19(3)21(23)24/h18-19H,4-17H2,1-3H3,(H,23,24)
InChIKey
DYLRTDOADWSXOU-UHFFFAOYSA-N
Compound name
2-(16-methylheptadecanoyloxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

356.29266 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.299936 198.2
[M+Na]+ 379.281878 198.5
[M-H]- 355.285384 194.6
[M+NH4]+ 374.326483 202.4
[M+K]+ 395.255818 196.2
[M+H-H2O]+ 339.289920 191.2
[M+HCOO]- 401.290861 204.4
[M+CH3COO]- 415.306511 218.1
[M+Na-2H]- 377.267326 191.9
[M]+ 356.29211142 205.0
[M]- 356.29320858 205.0
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

No patent data available for this compound.