CID 113545

100208-31-9

Structural Information

Molecular Formula
C24H42O5
SMILES
CCCCCCOC(=O)CCCCCCCC1C(O1)CC2C(O2)CC3C(O3)CC
InChI
InChI=1S/C24H42O5/c1-3-5-6-12-15-26-24(25)14-11-9-7-8-10-13-19-21(28-19)17-23-22(29-23)16-20-18(4-2)27-20/h18-23H,3-17H2,1-2H3
InChIKey
ODDDMQMTMZOLCZ-UHFFFAOYSA-N
Compound name
hexyl 8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

410.30322 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.31050 204.0
[M+Na]+ 433.29244 204.9
[M-H]- 409.29594 211.8
[M+NH4]+ 428.33704 198.0
[M+K]+ 449.26638 206.2
[M+H-H2O]+ 393.30048 196.8
[M+HCOO]- 455.30142 212.8
[M+CH3COO]- 469.31707 238.1
[M+Na-2H]- 431.27789 199.5
[M]+ 410.30267 216.4
[M]- 410.30377 216.4
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