CID 3017490

2,2-bis(hydroxymethyl)butyl myristate

Structural Information

Molecular Formula
C20H40O4
SMILES
CCCCCCCCCCCCCC(=O)OCC(CC)(CO)CO
InChI
InChI=1S/C20H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19(23)24-18-20(4-2,16-21)17-22/h21-22H,3-18H2,1-2H3
InChIKey
RGLSVLMKJGBTHW-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

344.29266 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.299936 194.2
[M+Na]+ 367.281878 195.2
[M-H]- 343.285384 189.3
[M+NH4]+ 362.326483 206.4
[M+K]+ 383.255818 191.8
[M+H-H2O]+ 327.289920 187.8
[M+HCOO]- 389.290861 209.0
[M+CH3COO]- 403.306511 211.4
[M+Na-2H]- 365.267326 192.6
[M]+ 344.29211142 200.9
[M]- 344.29320858 200.9
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