CID 6482233

Chembl183646

Structural Information

Molecular Formula
C21H29NO3
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C21H29NO3/c1-3-4-5-6-7-11-14-18-19(16(2)21(24)25-18)20(23)22-15-17-12-9-8-10-13-17/h8-10,12-13,18-19H,2-7,11,14-15H2,1H3,(H,22,23)/t18-,19+/m0/s1
InChIKey
GIICCEXKBOLWGE-RBUKOAKNSA-N
Compound name
(2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.21475 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 187.5
[M+Na]+ 366.20397 191.3
[M-H]- 342.20747 193.6
[M+NH4]+ 361.24857 201.0
[M+K]+ 382.17791 187.5
[M+H-H2O]+ 326.21201 179.7
[M+HCOO]- 388.21295 207.7
[M+CH3COO]- 402.22860 216.1
[M+Na-2H]- 364.18942 185.4
[M]+ 343.21420 189.5
[M]- 343.21530 189.5
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

No patent data available for this compound.