CID 657433

Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC1=C(NC(=C1CCC(=O)OC)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
InChIKey
KCXNIAMRWFWMOX-UHFFFAOYSA-N
Compound name
benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

41
Patents

315.14706 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 174.9
[M+Na]+ 338.13628 181.7
[M-H]- 314.13978 179.2
[M+NH4]+ 333.18088 189.3
[M+K]+ 354.11022 178.3
[M+H-H2O]+ 298.14432 167.1
[M+HCOO]- 360.14526 195.1
[M+CH3COO]- 374.16091 204.4
[M+Na-2H]- 336.12173 173.5
[M]+ 315.14651 178.9
[M]- 315.14761 178.9
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

patents stripe