CID 393079

Nsc694464

Structural Information

Molecular Formula
C20H27N3O5
SMILES
CCC(C)CN1CCC(C1=O)(C2=C(NC(=C2)C(=O)OCC)C3=CC(=NO3)C)O
InChI
InChI=1S/C20H27N3O5/c1-5-12(3)11-23-8-7-20(26,19(23)25)14-10-15(18(24)27-6-2)21-17(14)16-9-13(4)22-28-16/h9-10,12,21,26H,5-8,11H2,1-4H3
InChIKey
CNOKFXLSLBHYKD-UHFFFAOYSA-N
Compound name
ethyl 4-[3-hydroxy-1-(2-methylbutyl)-2-oxopyrrolidin-3-yl]-5-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.19507 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.20235 189.1
[M+Na]+ 412.18429 196.5
[M-H]- 388.18779 195.0
[M+NH4]+ 407.22889 201.4
[M+K]+ 428.15823 194.3
[M+H-H2O]+ 372.19233 182.7
[M+HCOO]- 434.19327 205.4
[M+CH3COO]- 448.20892 215.3
[M+Na-2H]- 410.16974 183.7
[M]+ 389.19452 194.1
[M]- 389.19562 194.1
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.