CID 10449104

Chembl365299

Structural Information

Molecular Formula
C18H17NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C2=CNC3=C2C=CC(=C3)O
InChI
InChI=1S/C18H17NO5/c1-22-15-6-10(7-16(23-2)18(15)24-3)17(21)13-9-19-14-8-11(20)4-5-12(13)14/h4-9,19-20H,1-3H3
InChIKey
FWYFKYJHENUGSZ-UHFFFAOYSA-N
Compound name
(6-hydroxy-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

327.1107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11798 173.5
[M+Na]+ 350.09992 183.4
[M-H]- 326.10342 178.7
[M+NH4]+ 345.14452 188.0
[M+K]+ 366.07386 179.4
[M+H-H2O]+ 310.10796 165.9
[M+HCOO]- 372.10890 194.1
[M+CH3COO]- 386.12455 205.6
[M+Na-2H]- 348.08537 175.5
[M]+ 327.11015 179.5
[M]- 327.11125 179.5
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