PubChemLite - Methoxymethyl apovincaminate (C22H26N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCOC

InChI

InChI=1S/C22H26N2O3/c1-3-22-10-6-11-23-12-9-16-15-7-4-5-8-17(15)24(19(16)20(22)23)18(13-22)21(25)27-14-26-2/h4-5,7-8,13,20H,3,6,9-12,14H2,1-2H3/t20-,22+/m1/s1

InChIKey

YFTYPMACWTZHPH-IRLDBZIGSA-N

Compound name

methoxymethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-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]+	367.20162	188.7
[M+Na]+	389.18356	195.1
[M-H]-	365.18706	190.6
[M+NH4]+	384.22816	206.2
[M+K]+	405.15750	189.8
[M+H-H2O]+	349.19160	178.4
[M+HCOO]-	411.19254	199.4
[M+CH3COO]-	425.20819	197.1
[M+Na-2H]-	387.16901	192.3
[M]+	366.19379	191.8
[M]-	366.19489	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.20162

188.7

[M+Na]+

389.18356

195.1

[M-H]-

365.18706

190.6

[M+NH4]+

384.22816

206.2

[M+K]+

405.15750

189.8

[M+H-H2O]+

349.19160

178.4

[M+HCOO]-

411.19254

199.4

[M+CH3COO]-

425.20819

197.1

[M+Na-2H]-

387.16901

192.3

[M]+

366.19379

191.8

[M]-

366.19489

191.8

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

Methoxymethyl apovincaminate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe