CID 104665

1,3-dicaprin

Structural Information

Molecular Formula
C23H44O5
SMILES
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)O
InChI
InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-19-21(24)20-28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3
InChIKey
BPYWNJQNVNYQSQ-UHFFFAOYSA-N
Compound name
(3-decanoyloxy-2-hydroxypropyl) decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

176
Patents

400.31888 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.32616 209.4
[M+Na]+ 423.30810 209.0
[M-H]- 399.31160 201.0
[M+NH4]+ 418.35270 212.5
[M+K]+ 439.28204 206.3
[M+H-H2O]+ 383.31614 201.6
[M+HCOO]- 445.31708 217.1
[M+CH3COO]- 459.33273 224.3
[M+Na-2H]- 421.29355 203.5
[M]+ 400.31833 219.0
[M]- 400.31943 219.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe