(+)-quebrachidine (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3CC1C4([C@@H]2CC5([C@@H]4O)C3NC6=CC=CC=C56)C(=O)OC

InChI

InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13?,15-,16-,17?,18-,20?,21?/m0/s1

InChIKey

RLUORQGMBKDXPO-CFAUMIGUSA-N

Compound name

methyl (10S,13E,16S,18S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-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]+	353.185956	176.7
[M+Na]+	375.167898	180.8
[M-H]-	351.171404	172.4
[M+NH4]+	370.212503	199.4
[M+K]+	391.141838	173.5
[M+H-H2O]+	335.175940	167.7
[M+HCOO]-	397.176881	176.5
[M+CH3COO]-	411.192531	182.8
[M+Na-2H]-	373.153346	179.4
[M]+	352.17813142	176.6
[M]-	352.17922858	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.185956

176.7

[M+Na]+

375.167898

180.8

[M-H]-

351.171404

172.4

[M+NH4]+

370.212503

199.4

[M+K]+

391.141838

173.5

[M+H-H2O]+

335.175940

167.7

[M+HCOO]-

397.176881

176.5

[M+CH3COO]-

411.192531

182.8

[M+Na-2H]-

373.153346

179.4

[M]+

352.17813142

176.6

[M]-

352.17922858

176.6

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

(+)-quebrachidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe