CID 122391340

7-chloroindole-3-pyruvate imine dimer

Structural Information

Molecular Formula
C22H16Cl2N4O4
SMILES
C1=CC2=C(C(=C1)Cl)NC=C2C(C(C3=CNC4=C3C=CC=C4Cl)C(=N)C(=O)O)C(=N)C(=O)O
InChI
InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32)
InChIKey
OKDJEEBLFWDDQL-UHFFFAOYSA-N
Compound name
3,4-bis(7-chloro-1H-indol-3-yl)-2,5-diiminohexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

470.05487 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.06215 200.8
[M+Na]+ 493.04409 207.3
[M-H]- 469.04759 203.3
[M+NH4]+ 488.08869 209.6
[M+K]+ 509.01803 200.4
[M+H-H2O]+ 453.05213 195.7
[M+HCOO]- 515.05307 206.4
[M+CH3COO]- 529.06872 207.5
[M+Na-2H]- 491.02954 197.8
[M]+ 470.05432 202.9
[M]- 470.05542 202.9
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

No patent data available for this compound.