CID 461155

1h-pyrrole-3,4-dicarboxylic acid, 1,2-dimethyl-5-(phenylmethyl)-, dimethyl ester

Structural Information

Molecular Formula
C17H19NO4
SMILES
CC1=C(C(=C(N1C)CC2=CC=CC=C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C17H19NO4/c1-11-14(16(19)21-3)15(17(20)22-4)13(18(11)2)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3
InChIKey
RSUFSSOCFQTKNN-UHFFFAOYSA-N
Compound name
dimethyl 2-benzyl-1,5-dimethylpyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1314 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13868 168.7
[M+Na]+ 324.12062 177.4
[M-H]- 300.12412 175.1
[M+NH4]+ 319.16522 184.8
[M+K]+ 340.09456 175.1
[M+H-H2O]+ 284.12866 161.3
[M+HCOO]- 346.12960 190.9
[M+CH3COO]- 360.14525 205.2
[M+Na-2H]- 322.10607 167.8
[M]+ 301.13085 174.8
[M]- 301.13195 174.8
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.