PubChemLite - Vomilenine (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O

InChI

InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1

InChIKey

BERYBAUEDCRDKM-FDHUPVAHSA-N

Compound name

[(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

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]+	351.17034	181.1
[M+Na]+	373.15228	191.0
[M+NH4]+	368.19688	192.4
[M+K]+	389.12622	185.6
[M-H]-	349.15578	179.3
[M+Na-2H]-	371.13773	175.5
[M]+	350.16251	182.0
[M]-	350.16361	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.17034

181.1

[M+Na]+

373.15228

191.0

[M+NH4]+

368.19688

192.4

[M+K]+

389.12622

185.6

[M-H]-

349.15578

179.3

[M+Na-2H]-

371.13773

175.5

[M]+

350.16251

182.0

[M]-

350.16361

182.0

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

Vomilenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe