CID 10432364

Ochrindole d

Structural Information

Molecular Formula
C27H22N2O3
SMILES
CC(=CCC1=C(C(=O)C(=O)C(=C1O)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54)C
InChI
InChI=1S/C27H22N2O3/c1-15(2)11-12-18-23(19-13-28-21-9-5-3-7-16(19)21)26(31)27(32)24(25(18)30)20-14-29-22-10-6-4-8-17(20)22/h3-11,13-14,28-30H,12H2,1-2H3
InChIKey
KTLJMAJOQBABFT-UHFFFAOYSA-N
Compound name
4-hydroxy-3,6-bis(1H-indol-3-yl)-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

422.16306 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.17034 204.4
[M+Na]+ 445.15228 214.5
[M-H]- 421.15578 211.7
[M+NH4]+ 440.19688 215.6
[M+K]+ 461.12622 204.9
[M+H-H2O]+ 405.16032 196.1
[M+HCOO]- 467.16126 220.7
[M+CH3COO]- 481.17691 213.3
[M+Na-2H]- 443.13773 201.4
[M]+ 422.16251 205.8
[M]- 422.16361 205.8
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.