CID 118810281

4949-46-6

Structural Information

Molecular Formula
C18H21NO4
SMILES
CCC1=C(C=NC1(C)C(=O)OCC)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H21NO4/c1-4-15-14(11-19-18(15,3)17(21)22-5-2)16(20)23-12-13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3
InChIKey
MKBWVDGNFHPDAP-UHFFFAOYSA-N
Compound name
4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 173.7
[M+Na]+ 338.13628 181.1
[M-H]- 314.13978 179.4
[M+NH4]+ 333.18088 190.6
[M+K]+ 354.11022 178.8
[M+H-H2O]+ 298.14432 166.2
[M+HCOO]- 360.14526 195.6
[M+CH3COO]- 374.16091 205.1
[M+Na-2H]- 336.12173 174.8
[M]+ 315.14651 179.6
[M]- 315.14761 179.6
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.