CID 44626619

Ur-144

Structural Information

Molecular Formula

C₂₁H₂₉NO

SMILES

CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C

InChI

InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3

InChIKey

NBMMIBNZVQFQEO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 41
References: 31
Patents: 311.2249 Da
Monoisotopic Mass: 5.5
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]+	312.23218	175.5
[M+Na]+	334.21412	187.0
[M-H]-	310.21762	183.0
[M+NH4]+	329.25872	191.7
[M+K]+	350.18806	182.0
[M+H-H2O]+	294.22216	169.7
[M+HCOO]-	356.22310	195.6
[M+CH3COO]-	370.23875	213.2
[M+Na-2H]-	332.19957	177.5
[M]+	311.22435	184.3
[M]-	311.22545	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe