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

3
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

patents stripe