CID 452720

78860-40-9

Structural Information

Molecular Formula
C22H14N2O4
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O
InChI
InChI=1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H
InChIKey
HNGJGZFTQRJUIF-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3,6-bis(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

136
Patents

370.09537 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10265 184.9
[M+Na]+ 393.08459 196.7
[M-H]- 369.08809 191.8
[M+NH4]+ 388.12919 197.6
[M+K]+ 409.05853 188.1
[M+H-H2O]+ 353.09263 177.5
[M+HCOO]- 415.09357 202.5
[M+CH3COO]- 429.10922 195.4
[M+Na-2H]- 391.07004 185.6
[M]+ 370.09482 185.9
[M]- 370.09592 185.9
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

patents stripe