CID 118796527

Heptyl-ur-144

Structural Information

Molecular Formula

C₂₃H₃₃NO

SMILES

CCCCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C

InChI

InChI=1S/C23H33NO/c1-6-7-8-9-12-15-24-16-18(17-13-10-11-14-19(17)24)20(25)21-22(2,3)23(21,4)5/h10-11,13-14,16,21H,6-9,12,15H2,1-5H3

InChIKey

VMYRYXPWWCSDCO-UHFFFAOYSA-N

Compound name

(1-heptylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 339.25623 Da
Monoisotopic Mass: 6.6
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]+	340.26351	183.8
[M+Na]+	362.24545	194.4
[M-H]-	338.24895	191.0
[M+NH4]+	357.29005	198.9
[M+K]+	378.21939	189.1
[M+H-H2O]+	322.25349	177.7
[M+HCOO]-	384.25443	203.3
[M+CH3COO]-	398.27008	218.8
[M+Na-2H]-	360.23090	184.8
[M]+	339.25568	193.3
[M]-	339.25678	193.3

Literature stripe

literature stripe

Patent stripe

patents stripe