CID 3011690

3,4-bis(3,4-dihydroxyphenyl)-1h-pyrrole-2,5-dicarboxylic acid

Structural Information

Molecular Formula
C18H13NO8
SMILES
C1=CC(=C(C=C1C2=C(NC(=C2C3=CC(=C(C=C3)O)O)C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C18H13NO8/c20-9-3-1-7(5-11(9)22)13-14(8-2-4-10(21)12(23)6-8)16(18(26)27)19-15(13)17(24)25/h1-6,19-23H,(H,24,25)(H,26,27)
InChIKey
TZRKGDSGYYJERQ-UHFFFAOYSA-N
Compound name
3,4-bis(3,4-dihydroxyphenyl)-1H-pyrrole-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

371.06412 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07140 180.2
[M+Na]+ 394.05334 187.2
[M-H]- 370.05684 181.6
[M+NH4]+ 389.09794 187.7
[M+K]+ 410.02728 182.8
[M+H-H2O]+ 354.06138 173.1
[M+HCOO]- 416.06232 192.9
[M+CH3COO]- 430.07797 204.9
[M+Na-2H]- 392.03879 176.4
[M]+ 371.06357 178.4
[M]- 371.06467 178.4
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.