Ethyl vincaminate (C22H28N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OCC)O

InChI

InChI=1S/C22H28N2O3/c1-3-21-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(18(16)19(21)23)22(26,14-21)20(25)27-4-2/h5-6,8-9,19,26H,3-4,7,10-14H2,1-2H3/t19-,21+,22+/m1/s1

InChIKey

XRMLLVHAALNSGZ-HJNYFJLDSA-N

Compound name

ethyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-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]+	369.217276	190.1
[M+Na]+	391.199218	196.5
[M-H]-	367.202724	190.5
[M+NH4]+	386.243823	208.8
[M+K]+	407.173158	190.6
[M+H-H2O]+	351.207260	180.1
[M+HCOO]-	413.208201	197.8
[M+CH3COO]-	427.223851	197.7
[M+Na-2H]-	389.184666	193.4
[M]+	368.20945142	190.5
[M]-	368.21054858	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.217276

190.1

[M+Na]+

391.199218

196.5

[M-H]-

367.202724

190.5

[M+NH4]+

386.243823

208.8

[M+K]+

407.173158

190.6

[M+H-H2O]+

351.207260

180.1

[M+HCOO]-

413.208201

197.8

[M+CH3COO]-

427.223851

197.7

[M+Na-2H]-

389.184666

193.4

[M]+

368.20945142

190.5

[M]-

368.21054858

190.5

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

Ethyl vincaminate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe