Deacetoxyvindoline (C23H30N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O

InChI

InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22+,23+/m0/s1

InChIKey

WNKDGPXNFMMOEJ-RNJSZURPSA-N

Compound name

methyl (1R,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-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]+	399.227826	196.3
[M+Na]+	421.209768	203.9
[M-H]-	397.213274	199.0
[M+NH4]+	416.254373	217.4
[M+K]+	437.183708	198.8
[M+H-H2O]+	381.217810	188.3
[M+HCOO]-	443.218751	205.1
[M+CH3COO]-	457.234401	204.7
[M+Na-2H]-	419.195216	196.7
[M]+	398.22000142	198.7
[M]-	398.22109858	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.227826

196.3

[M+Na]+

421.209768

203.9

[M-H]-

397.213274

199.0

[M+NH4]+

416.254373

217.4

[M+K]+

437.183708

198.8

[M+H-H2O]+

381.217810

188.3

[M+HCOO]-

443.218751

205.1

[M+CH3COO]-

457.234401

204.7

[M+Na-2H]-

419.195216

196.7

[M]+

398.22000142

198.7

[M]-

398.22109858

198.7

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

Deacetoxyvindoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe