CID 10728239

Rotundine a

Structural Information

Molecular Formula

C₁₅H₂₁NO

SMILES

CC1=NC=CC2=C1CC(C2(C)C)CCC(=O)C

InChI

InChI=1S/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3

InChIKey

RNURUJBYBMGADV-UHFFFAOYSA-N

Compound name

4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 231.16231 Da
Monoisotopic Mass: 2.7
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]+	232.16959	154.2
[M+Na]+	254.15153	163.2
[M-H]-	230.15503	157.6
[M+NH4]+	249.19613	176.4
[M+K]+	270.12547	159.8
[M+H-H2O]+	214.15957	148.5
[M+HCOO]-	276.16051	174.1
[M+CH3COO]-	290.17616	194.7
[M+Na-2H]-	252.13698	156.8
[M]+	231.16176	156.4
[M]-	231.16286	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe