Koumine (C20H22N2O)

Structural Information

Molecular Formula

SMILES

CN1C[C@]2([C@@H]3C[C@H]4C5=NC6=CC=CC=C6[C@@]52C[C@H]1[C@H]3CO4)C=C

InChI

InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1

InChIKey

VTLYEMHGPMGUOT-XMHJOAAQSA-N

Compound name

(1S,10S,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene

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]+	307.180496	163.5
[M+Na]+	329.162438	168.5
[M-H]-	305.165944	161.8
[M+NH4]+	324.207043	185.9
[M+K]+	345.136378	162.3
[M+H-H2O]+	289.170480	150.2
[M+HCOO]-	351.171421	165.4
[M+CH3COO]-	365.187071	171.0
[M+Na-2H]-	327.147886	170.8
[M]+	306.17267142	163.5
[M]-	306.17376858	163.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.180496

163.5

[M+Na]+

329.162438

168.5

[M-H]-

305.165944

161.8

[M+NH4]+

324.207043

185.9

[M+K]+

345.136378

162.3

[M+H-H2O]+

289.170480

150.2

[M+HCOO]-

351.171421

165.4

[M+CH3COO]-

365.187071

171.0

[M+Na-2H]-

327.147886

170.8

[M]+

306.17267142

163.5

[M]-

306.17376858

163.5

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

Koumine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe