CID 62850

Disparlure

Structural Information

Molecular Formula
C19H38O
SMILES
CCCCCCCCCC[C@@H]1[C@@H](O1)CCCCC(C)C
InChI
InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m1/s1
InChIKey
HFOFYNMWYRXIBP-MOPGFXCFSA-N
Compound name
(2R,3S)-2-decyl-3-(5-methylhexyl)oxirane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

2969
Patents

282.29227 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.299546 175.6
[M+Na]+ 305.281488 180.3
[M-H]- 281.284994 179.1
[M+NH4]+ 300.326093 186.2
[M+K]+ 321.255428 177.5
[M+H-H2O]+ 265.289530 167.9
[M+HCOO]- 327.290471 193.9
[M+CH3COO]- 341.306121 210.6
[M+Na-2H]- 303.266936 175.8
[M]+ 282.29172142 184.5
[M]- 282.29281858 184.5
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