PubChemLite - Voacristine (C22H28N2O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O

InChI

InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16+,20-,22+/m0/s1

InChIKey

OYMQKBZMKFJPMH-VJMPXSKLSA-N

Compound name

methyl (1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-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	190.5
[M+Na]+	407.19412	195.6
[M-H]-	383.19762	188.8
[M+NH4]+	402.23872	207.8
[M+K]+	423.16806	191.8
[M+H-H2O]+	367.20216	184.3
[M+HCOO]-	429.20310	193.2
[M+CH3COO]-	443.21875	196.8
[M+Na-2H]-	405.17957	194.7
[M]+	384.20435	191.5
[M]-	384.20545	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.21218

190.5

[M+Na]+

407.19412

195.6

[M-H]-

383.19762

188.8

[M+NH4]+

402.23872

207.8

[M+K]+

423.16806

191.8

[M+H-H2O]+

367.20216

184.3

[M+HCOO]-

429.20310

193.2

[M+CH3COO]-

443.21875

196.8

[M+Na-2H]-

405.17957

194.7

[M]+

384.20435

191.5

[M]-

384.20545

191.5

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

Voacristine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe