CID 44148145

Isobutyl cis-3-octyloxiran-2-octanoate

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)OCC(C)C
InChI
InChI=1S/C22H42O3/c1-4-5-6-7-9-12-15-20-21(25-20)16-13-10-8-11-14-17-22(23)24-18-19(2)3/h19-21H,4-18H2,1-3H3/t20-,21+/m0/s1
InChIKey
RLZMLCOLHSMIMU-LEWJYISDSA-N
Compound name
2-methylpropyl 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.3134 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.320676 194.4
[M+Na]+ 377.302618 198.0
[M-H]- 353.306124 197.5
[M+NH4]+ 372.347223 202.1
[M+K]+ 393.276558 194.9
[M+H-H2O]+ 337.310660 186.2
[M+HCOO]- 399.311601 211.4
[M+CH3COO]- 413.327251 222.0
[M+Na-2H]- 375.288066 192.0
[M]+ 354.31285142 206.0
[M]- 354.31394858 206.0
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.