CID 2940578

Chembl379037

Structural Information

Molecular Formula
C26H22N2O4
SMILES
COC1=C(C=CC(=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54)OCC(=O)O
InChI
InChI=1S/C26H22N2O4/c1-31-24-12-16(10-11-23(24)32-15-25(29)30)26(19-13-27-21-8-4-2-6-17(19)21)20-14-28-22-9-5-3-7-18(20)22/h2-14,26-28H,15H2,1H3,(H,29,30)
InChIKey
JYCRIMXWSSQQKX-UHFFFAOYSA-N
Compound name
2-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.15796 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16524 200.0
[M+Na]+ 449.14718 207.4
[M-H]- 425.15068 206.7
[M+NH4]+ 444.19178 210.0
[M+K]+ 465.12112 200.5
[M+H-H2O]+ 409.15522 191.0
[M+HCOO]- 471.15616 216.8
[M+CH3COO]- 485.17181 208.5
[M+Na-2H]- 447.13263 200.0
[M]+ 426.15741 203.3
[M]- 426.15851 203.3
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.