CID 137323804

Methyl 9,10-epoxy-11,13-docosadiynoate

Structural Information

Molecular Formula
C23H36O3
SMILES
CCCCCCCCC#CC#CC1C(O1)CCCCCCCC(=O)OC
InChI
InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-12-15-18-21-22(26-21)19-16-13-11-14-17-20-23(24)25-2/h21-22H,3-9,11,13-14,16-17,19-20H2,1-2H3
InChIKey
NFNUHDOFCNVCAD-UHFFFAOYSA-N
Compound name
methyl 8-(3-dodeca-1,3-diynyloxiran-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.26645 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.27373 170.1
[M+Na]+ 383.25567 184.8
[M-H]- 359.25917 175.5
[M+NH4]+ 378.30027 178.2
[M+K]+ 399.22961 175.9
[M+H-H2O]+ 343.26371 159.2
[M+HCOO]- 405.26465 180.0
[M+CH3COO]- 419.28030 232.3
[M+Na-2H]- 381.24112 171.6
[M]+ 360.26590 172.3
[M]- 360.26700 172.3
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.