Lochnerine (C20H24N2O2)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)OC)CO

InChI

InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-14-6-12(24-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t13-,16+,18-,19-/m0/s1

InChIKey

YTIVOMMYBBBYFH-BOPWJTLDSA-N

Compound name

[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol

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]+	325.191056	173.3
[M+Na]+	347.172998	178.7
[M-H]-	323.176504	169.1
[M+NH4]+	342.217603	191.8
[M+K]+	363.146938	171.6
[M+H-H2O]+	307.181040	165.1
[M+HCOO]-	369.181981	177.4
[M+CH3COO]-	383.197631	180.4
[M+Na-2H]-	345.158446	178.4
[M]+	324.18323142	174.4
[M]-	324.18432858	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.191056

173.3

[M+Na]+

347.172998

178.7

[M-H]-

323.176504

169.1

[M+NH4]+

342.217603

191.8

[M+K]+

363.146938

171.6

[M+H-H2O]+

307.181040

165.1

[M+HCOO]-

369.181981

177.4

[M+CH3COO]-

383.197631

180.4

[M+Na-2H]-

345.158446

178.4

[M]+

324.18323142

174.4

[M]-

324.18432858

174.4

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

Lochnerine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe