PubChemLite - Lochnericine(1+) (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC

InChI

InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1

InChIKey

AUVZFRDLRJQTQF-KXEYLTKFSA-N

Compound name

methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-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]+	353.18596	186.0
[M+Na]+	375.16790	195.3
[M-H]-	351.17140	190.0
[M+NH4]+	370.21250	201.2
[M+K]+	391.14184	189.8
[M+H-H2O]+	335.17594	178.8
[M+HCOO]-	397.17688	192.8
[M+CH3COO]-	411.19253	194.4
[M+Na-2H]-	373.15335	187.2
[M]+	352.17813	189.5
[M]-	352.17923	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

186.0

[M+Na]+

375.16790

195.3

[M-H]-

351.17140

190.0

[M+NH4]+

370.21250

201.2

[M+K]+

391.14184

189.8

[M+H-H2O]+

335.17594

178.8

[M+HCOO]-

397.17688

192.8

[M+CH3COO]-

411.19253

194.4

[M+Na-2H]-

373.15335

187.2

[M]+

352.17813

189.5

[M]-

352.17923

189.5

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

Lochnericine(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe