CID 57404070

Ab-001

Structural Information

Molecular Formula

C₂₄H₃₁NO

SMILES

CCCCCN1C=C(C2=CC=CC=C21)C(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3

InChIKey

SHWDYCMMUPPWQM-UHFFFAOYSA-N

Compound name

1-adamantyl-(1-pentylindol-3-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 349.24057 Da
Monoisotopic Mass: 6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	350.24785	184.3
[M+Na]+	372.22979	185.8
[M-H]-	348.23329	181.7
[M+NH4]+	367.27439	205.0
[M+K]+	388.20373	179.0
[M+H-H2O]+	332.23783	173.9
[M+HCOO]-	394.23877	188.7
[M+CH3COO]-	408.25442	190.3
[M+Na-2H]-	370.21524	189.0
[M]+	349.24002	186.3
[M]-	349.24112	186.3

Literature stripe

literature stripe

Patent stripe

patents stripe