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]+ 316.154336 173.7
[M+Na]+ 338.136278 181.1
[M-H]- 314.139784 179.4
[M+NH4]+ 333.180883 190.6
[M+K]+ 354.110218 178.8
[M+H-H2O]+ 298.144320 166.2
[M+HCOO]- 360.145261 195.6
[M+CH3COO]- 374.160911 205.1
[M+Na-2H]- 336.121726 174.8
[M]+ 315.14651142 179.6
[M]- 315.14760858 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.