PubChemLite - Normacusine b (C19H22N2O)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)CO

InChI

InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1

InChIKey

VXTDUGOBAOLMED-VICVVEARSA-N

Compound name

[(1S,12S,13R,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-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]+	295.18050	164.3
[M+Na]+	317.16244	169.8
[M-H]-	293.16594	160.1
[M+NH4]+	312.20704	184.0
[M+K]+	333.13638	162.0
[M+H-H2O]+	277.17048	156.1
[M+HCOO]-	339.17142	168.9
[M+CH3COO]-	353.18707	171.9
[M+Na-2H]-	315.14789	170.5
[M]+	294.17267	163.4
[M]-	294.17377	163.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

295.18050

164.3

[M+Na]+

317.16244

169.8

[M-H]-

293.16594

160.1

[M+NH4]+

312.20704

184.0

[M+K]+

333.13638

162.0

[M+H-H2O]+

277.17048

156.1

[M+HCOO]-

339.17142

168.9

[M+CH3COO]-

353.18707

171.9

[M+Na-2H]-

315.14789

170.5

[M]+

294.17267

163.4

[M]-

294.17377

163.4

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

Normacusine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe