CID 201294

5784-96-3

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

0
Patents

367.1056 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11288 182.8
[M+Na]+ 390.09482 189.9
[M-H]- 366.09832 188.5
[M+NH4]+ 385.13942 193.1
[M+K]+ 406.06876 185.9
[M+H-H2O]+ 350.10286 174.4
[M+HCOO]- 412.10380 200.8
[M+CH3COO]- 426.11945 210.5
[M+Na-2H]- 388.08027 180.8
[M]+ 367.10505 185.0
[M]- 367.10615 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