CID 6482231

Chembl440559

Structural Information

Molecular Formula
C20H32N2O5
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NCCOC(=O)NCC=C
InChI
InChI=1S/C20H32N2O5/c1-4-6-7-8-9-10-11-16-17(15(3)19(24)27-16)18(23)21-13-14-26-20(25)22-12-5-2/h5,16-17H,2-4,6-14H2,1H3,(H,21,23)(H,22,25)/t16-,17+/m0/s1
InChIKey
JLIANEYLRPJFBJ-DLBZAZTESA-N
Compound name
2-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]ethyl N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

380.2311 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.23838 196.5
[M+Na]+ 403.22032 198.7
[M-H]- 379.22382 199.0
[M+NH4]+ 398.26492 208.2
[M+K]+ 419.19426 196.2
[M+H-H2O]+ 363.22836 189.0
[M+HCOO]- 425.22930 216.2
[M+CH3COO]- 439.24495 225.0
[M+Na-2H]- 401.20577 192.5
[M]+ 380.23055 200.5
[M]- 380.23165 200.5
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.