PubChemLite - Vinorine (C21H22N2O2)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56

InChI

InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1

InChIKey

CLDVMRAEPFQOSD-WEOXKLFPSA-N

Compound name

[(1R,10S,12R,13E,16S,18R)-13-ethylidene-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]+	335.17540	172.2
[M+Na]+	357.15734	176.7
[M-H]-	333.16084	170.6
[M+NH4]+	352.20194	195.0
[M+K]+	373.13128	170.2
[M+H-H2O]+	317.16538	162.6
[M+HCOO]-	379.16632	176.3
[M+CH3COO]-	393.18197	179.7
[M+Na-2H]-	355.14279	174.9
[M]+	334.16757	174.6
[M]-	334.16867	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.17540

172.2

[M+Na]+

357.15734

176.7

[M-H]-

333.16084

170.6

[M+NH4]+

352.20194

195.0

[M+K]+

373.13128

170.2

[M+H-H2O]+

317.16538

162.6

[M+HCOO]-

379.16632

176.3

[M+CH3COO]-

393.18197

179.7

[M+Na-2H]-

355.14279

174.9

[M]+

334.16757

174.6

[M]-

334.16867

174.6

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

Vinorine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe