PubChemLite - Ethyl vincaminate n-oxide (C22H28N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCC[N+]3([C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OCC)O)[O-]

InChI

InChI=1S/C22H28N2O4/c1-3-21-11-7-12-24(27)13-10-16-15-8-5-6-9-17(15)23(18(16)19(21)24)22(26,14-21)20(25)28-4-2/h5-6,8-9,19,26H,3-4,7,10-14H2,1-2H3/t19-,21+,22+,24?/m1/s1

InChIKey

KARGDDHSMSSUQU-VYDXOXBFSA-N

Compound name

ethyl (15S,17S,19S)-15-ethyl-17-hydroxy-11-oxido-1-aza-11-azoniapentacyclo[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]+	385.21218	191.2
[M+Na]+	407.19412	196.9
[M-H]-	383.19762	190.5
[M+NH4]+	402.23872	210.0
[M+K]+	423.16806	186.3
[M+H-H2O]+	367.20216	185.5
[M+HCOO]-	429.20310	197.7
[M+CH3COO]-	443.21875	209.3
[M+Na-2H]-	405.17957	197.8
[M]+	384.20435	189.2
[M]-	384.20545	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.21218

191.2

[M+Na]+

407.19412

196.9

[M-H]-

383.19762

190.5

[M+NH4]+

402.23872

210.0

[M+K]+

423.16806

186.3

[M+H-H2O]+

367.20216

185.5

[M+HCOO]-

429.20310

197.7

[M+CH3COO]-

443.21875

209.3

[M+Na-2H]-

405.17957

197.8

[M]+

384.20435

189.2

[M]-

384.20545

189.2

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

Ethyl vincaminate n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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