N-oxyajmaline (C20H26N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)[O-])O

InChI

InChI=1S/C20H26N2O3/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14,25)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15-,16?,17-,18+,19+,20?,22?/m0/s1

InChIKey

PTVVENUAISCPLQ-SPHUJYHJSA-N

Compound name

(9R,10S,13S,14R,16S,18R)-13-ethyl-8-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

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]+	343.201616	172.2
[M+Na]+	365.183558	176.2
[M-H]-	341.187064	167.3
[M+NH4]+	360.228163	194.7
[M+K]+	381.157498	164.6
[M+H-H2O]+	325.191600	167.6
[M+HCOO]-	387.192541	171.7
[M+CH3COO]-	401.208191	209.8
[M+Na-2H]-	363.169006	177.3
[M]+	342.19379142	170.3
[M]-	342.19488858	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.201616

172.2

[M+Na]+

365.183558

176.2

[M-H]-

341.187064

167.3

[M+NH4]+

360.228163

194.7

[M+K]+

381.157498

164.6

[M+H-H2O]+

325.191600

167.6

[M+HCOO]-

387.192541

171.7

[M+CH3COO]-

401.208191

209.8

[M+Na-2H]-

363.169006

177.3

[M]+

342.19379142

170.3

[M]-

342.19488858

170.3

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

N-oxyajmaline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe