CID 56936257

Cis-(7r,8s)-epoxy-2-methyleicosane

Structural Information

Molecular Formula
C21H42O
SMILES
CCCCCCCCCCCC[C@H]1[C@H](O1)CCCCC(C)C
InChI
InChI=1S/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3/t20-,21+/m0/s1
InChIKey
PJHDGXKZPWJTBM-LEWJYISDSA-N
Compound name
(2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.32358 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.33086 184.0
[M+Na]+ 333.31280 187.9
[M-H]- 309.31630 187.1
[M+NH4]+ 328.35740 193.5
[M+K]+ 349.28674 184.6
[M+H-H2O]+ 293.32084 175.9
[M+HCOO]- 355.32178 201.7
[M+CH3COO]- 369.33743 216.3
[M+Na-2H]- 331.29825 183.2
[M]+ 310.32303 193.6
[M]- 310.32413 193.6
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

No patent data available for this compound.