CID 25246329

3,4-bis(7-chloro-1h-indol-3-yl)-1h-pyrrole-2,5-dicarboxylic acid

Structural Information

Molecular Formula
C22H13Cl2N3O4
SMILES
C1=CC2=C(C(=C1)Cl)NC=C2C3=C(NC(=C3C4=CNC5=C4C=CC=C5Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)
InChIKey
OAMCCJASDLMTOO-UHFFFAOYSA-N
Compound name
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

453.02832 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.03560 199.9
[M+Na]+ 476.01754 211.7
[M-H]- 452.02104 204.6
[M+NH4]+ 471.06214 210.5
[M+K]+ 491.99148 202.8
[M+H-H2O]+ 436.02558 194.1
[M+HCOO]- 498.02652 205.7
[M+CH3COO]- 512.04217 208.4
[M+Na-2H]- 474.00299 195.3
[M]+ 453.02777 204.7
[M]- 453.02887 204.7
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

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