CID 5925853

Nsc694962

Structural Information

Molecular Formula
C21H23N3O4
SMILES
CCOC(=O)C1=CC(=C(N1)C(=O)/C=C(\C)/N)C2CCN(C2=O)C3=CC=CC=C3
InChI
InChI=1S/C21H23N3O4/c1-3-28-21(27)17-12-16(19(23-17)18(25)11-13(2)22)15-9-10-24(20(15)26)14-7-5-4-6-8-14/h4-8,11-12,15,23H,3,9-10,22H2,1-2H3/b13-11+
InChIKey
HTWUULMENCKCIQ-ACCUITESSA-N
Compound name
ethyl 5-[(E)-3-aminobut-2-enoyl]-4-(2-oxo-1-phenylpyrrolidin-3-yl)-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.16885 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17613 191.8
[M+Na]+ 404.15807 196.1
[M-H]- 380.16157 197.6
[M+NH4]+ 399.20267 202.6
[M+K]+ 420.13201 191.6
[M+H-H2O]+ 364.16611 183.1
[M+HCOO]- 426.16705 208.7
[M+CH3COO]- 440.18270 218.3
[M+Na-2H]- 402.14352 184.8
[M]+ 381.16830 189.5
[M]- 381.16940 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.