CID 6482232

Chembl182028

Structural Information

Molecular Formula
C20H27ClN2O3
SMILES
CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)NNC2=CC(=CC=C2)Cl
InChI
InChI=1S/C20H27ClN2O3/c1-3-4-5-6-7-8-12-17-18(14(2)20(25)26-17)19(24)23-22-16-11-9-10-15(21)13-16/h9-11,13,17-18,22H,2-8,12H2,1H3,(H,23,24)/t17-,18+/m0/s1
InChIKey
MMCQCSSIIHZVLH-ZWKOTPCHSA-N
Compound name
(2S,3R)-N'-(3-chlorophenyl)-4-methylidene-2-octyl-5-oxooxolane-3-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.17102 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17830 196.1
[M+Na]+ 401.16024 201.0
[M-H]- 377.16374 202.5
[M+NH4]+ 396.20484 208.9
[M+K]+ 417.13418 195.6
[M+H-H2O]+ 361.16828 188.8
[M+HCOO]- 423.16922 212.9
[M+CH3COO]- 437.18487 223.1
[M+Na-2H]- 399.14569 193.6
[M]+ 378.17047 199.5
[M]- 378.17157 199.5
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.