CID 3068932

84006-25-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.29266 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.29994 198.1
[M+Na]+ 379.28188 198.9
[M-H]- 355.28538 195.9
[M+NH4]+ 374.32648 205.8
[M+K]+ 395.25582 197.4
[M+H-H2O]+ 339.28992 190.9
[M+HCOO]- 401.29086 207.3
[M+CH3COO]- 415.30651 219.9
[M+Na-2H]- 377.26733 192.3
[M]+ 356.29211 206.7
[M]- 356.29321 206.7
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.