CID 53394455

Jwh 073 7-hydroxyindole metabolite

Structural Information

Molecular Formula
C23H21NO2
SMILES
CCCCN1C=C(C2=C1C(=CC=C2)O)C(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C23H21NO2/c1-2-3-14-24-15-20(18-11-7-13-21(25)22(18)24)23(26)19-12-6-9-16-8-4-5-10-17(16)19/h4-13,15,25H,2-3,14H2,1H3
InChIKey
RERSSQCTZKUWMM-UHFFFAOYSA-N
Compound name
(1-butyl-7-hydroxyindol-3-yl)-naphthalen-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

343.15723 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16451 184.0
[M+Na]+ 366.14645 193.1
[M-H]- 342.14995 190.4
[M+NH4]+ 361.19105 199.2
[M+K]+ 382.12039 185.9
[M+H-H2O]+ 326.15449 175.3
[M+HCOO]- 388.15543 203.5
[M+CH3COO]- 402.17108 194.7
[M+Na-2H]- 364.13190 186.7
[M]+ 343.15668 187.4
[M]- 343.15778 187.4
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