CID 201294

Brn 0498239

Structural Information

Molecular Formula
C20H17NO6
SMILES
COC1=CC=C(C=C1)C2=C(NC(=C2C(=O)O)C(=O)O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H17NO6/c1-26-13-7-3-11(4-8-13)15-16(19(22)23)18(20(24)25)21-17(15)12-5-9-14(27-2)10-6-12/h3-10,21H,1-2H3,(H,22,23)(H,24,25)
InChIKey
XORHKYRADZNTOD-UHFFFAOYSA-N
Compound name
4,5-bis(4-methoxyphenyl)-1H-pyrrole-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

367.1056 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.112876 182.8
[M+Na]+ 390.094818 189.9
[M-H]- 366.098324 188.5
[M+NH4]+ 385.139423 193.1
[M+K]+ 406.068758 185.9
[M+H-H2O]+ 350.102860 174.4
[M+HCOO]- 412.103801 200.8
[M+CH3COO]- 426.119451 210.5
[M+Na-2H]- 388.080266 180.8
[M]+ 367.10505142 185.0
[M]- 367.10614858 185.0
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

patents stripe