PubChemLite - Luciculine (C22H33NO3)

Structural Information

Molecular Formula

SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)O)C

InChI

InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1

InChIKey

AZAZKLKDEOMJBJ-AFJRDBIPSA-N

Compound name

(1R,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

Related CIDs

2D Structure

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]+	360.25331	188.1
[M+Na]+	382.23525	194.2
[M-H]-	358.23875	188.1
[M+NH4]+	377.27985	213.7
[M+K]+	398.20919	185.7
[M+H-H2O]+	342.24329	183.4
[M+HCOO]-	404.24423	190.2
[M+CH3COO]-	418.25988	195.3
[M+Na-2H]-	380.22070	183.9
[M]+	359.24548	182.9
[M]-	359.24658	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.25331

188.1

[M+Na]+

382.23525

194.2

[M-H]-

358.23875

188.1

[M+NH4]+

377.27985

213.7

[M+K]+

398.20919

185.7

[M+H-H2O]+

342.24329

183.4

[M+HCOO]-

404.24423

190.2

[M+CH3COO]-

418.25988

195.3

[M+Na-2H]-

380.22070

183.9

[M]+

359.24548

182.9

[M]-

359.24658

182.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Luciculine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe