PubChemLite - Macusine b chloride (C20H25N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16+,18-,19-,22+/m0/s1

InChIKey

KRTATNOTKFNEFT-GXFHUVTISA-N

Compound name

[(1S,12S,13R,14R,15E,17R)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[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]+	310.20398	168.5
[M+Na]+	332.18592	174.2
[M-H]-	308.18942	164.6
[M+NH4]+	327.23052	189.4
[M+K]+	348.15986	160.6
[M+H-H2O]+	292.19396	161.9
[M+HCOO]-	354.19490	172.1
[M+CH3COO]-	368.21055	175.7
[M+Na-2H]-	330.17137	177.2
[M]+	309.19615	166.6
[M]-	309.19725	166.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

310.20398

168.5

[M+Na]+

332.18592

174.2

[M-H]-

308.18942

164.6

[M+NH4]+

327.23052

189.4

[M+K]+

348.15986

160.6

[M+H-H2O]+

292.19396

161.9

[M+HCOO]-

354.19490

172.1

[M+CH3COO]-

368.21055

175.7

[M+Na-2H]-

330.17137

177.2

[M]+

309.19615

166.6

[M]-

309.19725

166.6

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

Macusine b chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe