CID 72720476

4-htmpipo

Structural Information

Molecular Formula

C₂₁H₃₁NO₂

SMILES

CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC(C)(C)C(C)(C)O

InChI

InChI=1S/C21H31NO2/c1-6-7-10-13-22-15-17(16-11-8-9-12-18(16)22)19(23)14-20(2,3)21(4,5)24/h8-9,11-12,15,24H,6-7,10,13-14H2,1-5H3

InChIKey

GWHGUYKAGQLPTQ-UHFFFAOYSA-N

Compound name

4-hydroxy-3,3,4-trimethyl-1-(1-pentylindol-3-yl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 329.23547 Da
Monoisotopic Mass: 4.5
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]+	330.242746	185.8
[M+Na]+	352.224688	192.4
[M-H]-	328.228194	187.5
[M+NH4]+	347.269293	201.2
[M+K]+	368.198628	187.9
[M+H-H2O]+	312.232730	179.5
[M+HCOO]-	374.233671	201.9
[M+CH3COO]-	388.249321	211.6
[M+Na-2H]-	350.210136	188.1
[M]+	329.23492142	190.9
[M]-	329.23601858	190.9

Literature stripe

literature stripe

Patent stripe

patents stripe