CID 442486

Lycoflexine

Structural Information

Molecular Formula

C₁₇H₂₅NO₂

SMILES

C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1

InChI

InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/t12-,13+,16+,17-/m1/s1

InChIKey

SJIMDGIDDDGXLI-OSRSDYAFSA-N

Compound name

(1S,4S,6R,9S)-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadecane-2,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 275.18854 Da
Monoisotopic Mass: 1.5
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]+	276.195816	167.9
[M+Na]+	298.177758	171.9
[M-H]-	274.181264	172.2
[M+NH4]+	293.222363	189.4
[M+K]+	314.151698	168.4
[M+H-H2O]+	258.185800	160.8
[M+HCOO]-	320.186741	177.7
[M+CH3COO]-	334.202391	176.8
[M+Na-2H]-	296.163206	169.0
[M]+	275.18799142	158.5
[M]-	275.18908858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe