PubChemLite - 16-epivellosimine (C19H20N2O)

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)C=O

InChI

InChI=1S/C19H20N2O/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/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1

InChIKey

MHASSCPGKAMILD-MIOJWWSHSA-N

Compound name

(1S,12S,13S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

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]+	293.16484	167.0
[M+Na]+	315.14678	180.1
[M+NH4]+	310.19138	177.9
[M+K]+	331.12072	172.5
[M-H]-	291.15028	166.8
[M+Na-2H]-	313.13223	164.3
[M]+	292.15701	168.8
[M]-	292.15811	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.16484

167.0

[M+Na]+

315.14678

180.1

[M+NH4]+

310.19138

177.9

[M+K]+

331.12072

172.5

[M-H]-

291.15028

166.8

[M+Na-2H]-

313.13223

164.3

[M]+

292.15701

168.8

[M]-

292.15811

168.8

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

16-epivellosimine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe