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]+ 357.29994 198.2
[M+Na]+ 379.28188 198.5
[M-H]- 355.28538 194.6
[M+NH4]+ 374.32648 202.4
[M+K]+ 395.25582 196.2
[M+H-H2O]+ 339.28992 191.2
[M+HCOO]- 401.29086 204.4
[M+CH3COO]- 415.30651 218.1
[M+Na-2H]- 377.26733 191.9
[M]+ 356.29211 205.0
[M]- 356.29321 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.