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	163.3
[M+Na]+	315.14678	169.3
[M-H]-	291.15028	160.3
[M+NH4]+	310.19138	183.5
[M+K]+	331.12072	161.6
[M+H-H2O]+	275.15482	154.6
[M+HCOO]-	337.15576	169.4
[M+CH3COO]-	351.17141	171.5
[M+Na-2H]-	313.13223	169.7
[M]+	292.15701	163.2
[M]-	292.15811	163.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.16484

163.3

[M+Na]+

315.14678

169.3

[M-H]-

291.15028

160.3

[M+NH4]+

310.19138

183.5

[M+K]+

331.12072

161.6

[M+H-H2O]+

275.15482

154.6

[M+HCOO]-

337.15576

169.4

[M+CH3COO]-

351.17141

171.5

[M+Na-2H]-

313.13223

169.7

[M]+

292.15701

163.2

[M]-

292.15811

163.2

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