CID 137323811

Methyl 5r,6r-epoxy-9e-eicosen-7-ynoate

Structural Information

Molecular Formula
C21H34O3
SMILES
CCCCCCCCCC/C=C/C#C[C@@H]1[C@H](O1)CCCC(=O)OC
InChI
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h12-13,19-20H,3-11,15,17-18H2,1-2H3/b13-12+/t19-,20-/m1/s1
InChIKey
IFPYWNUVVZGOJV-OKLSWEBGSA-N
Compound name
methyl 4-[(2R,3R)-3-[(E)-tetradec-3-en-1-ynyl]oxiran-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2508 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 173.8
[M+Na]+ 357.24002 185.4
[M-H]- 333.24352 178.0
[M+NH4]+ 352.28462 183.3
[M+K]+ 373.21396 178.2
[M+H-H2O]+ 317.24806 163.1
[M+HCOO]- 379.24900 189.4
[M+CH3COO]- 393.26465 218.8
[M+Na-2H]- 355.22547 175.3
[M]+ 334.25025 179.9
[M]- 334.25135 179.9
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.