CID 6482228

Chembl180313

Structural Information

Molecular Formula
C17H27NO5
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NCC(=O)OC
InChI
InChI=1S/C17H27NO5/c1-4-5-6-7-8-9-10-13-15(12(2)17(21)23-13)16(20)18-11-14(19)22-3/h13,15H,2,4-11H2,1,3H3,(H,18,20)/t13-,15+/m0/s1
InChIKey
JUAJBMRRDLRYEZ-DZGCQCFKSA-N
Compound name
methyl 2-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

325.18893 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.19621 180.0
[M+Na]+ 348.17815 184.1
[M-H]- 324.18165 183.1
[M+NH4]+ 343.22275 194.4
[M+K]+ 364.15209 182.8
[M+H-H2O]+ 308.18619 173.6
[M+HCOO]- 370.18713 199.6
[M+CH3COO]- 384.20278 212.2
[M+Na-2H]- 346.16360 177.1
[M]+ 325.18838 184.6
[M]- 325.18948 184.6
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.