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

literature stripe

Patent stripe

patents stripe