PubChemLite - Venenatine (C22H28N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3

InChI

InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1

InChIKey

WMMZYEBFJWWUJX-YCSGKXEJSA-N

Compound name

methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

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]+	385.21218	193.2
[M+Na]+	407.19412	204.0
[M+NH4]+	402.23872	200.8
[M+K]+	423.16806	199.3
[M-H]-	383.19762	194.4
[M+Na-2H]-	405.17957	192.0
[M]+	384.20435	194.8
[M]-	384.20545	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.21218

193.2

[M+Na]+

407.19412

204.0

[M+NH4]+

402.23872

200.8

[M+K]+

423.16806

199.3

[M-H]-

383.19762

194.4

[M+Na-2H]-

405.17957

192.0

[M]+

384.20435

194.8

[M]-

384.20545

194.8

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

Venenatine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe