PubChemLite - 17-o-deacetylvindolinium (C23H30N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C

InChI

InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1

InChIKey

ZDKMPOJNYNVYLA-PEGGBQQISA-N

Compound name

methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-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]+	415.22276	197.6
[M+Na]+	437.20470	205.8
[M+NH4]+	432.24930	208.2
[M+K]+	453.17864	199.0
[M-H]-	413.20820	196.9
[M+Na-2H]-	435.19015	198.7
[M]+	414.21493	198.7
[M]-	414.21603	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.22276

197.6

[M+Na]+

437.20470

205.8

[M+NH4]+

432.24930

208.2

[M+K]+

453.17864

199.0

[M-H]-

413.20820

196.9

[M+Na-2H]-

435.19015

198.7

[M]+

414.21493

198.7

[M]-

414.21603

198.7

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

17-o-deacetylvindolinium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe