PubChemLite - Intermediate i (C21H23N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[N+]2=CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC

InChI

InChI=1S/C21H23N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,11,13,17,22H,8-10,12H2,1-2H3/q+1/b14-3-/t17-,21-/m0/s1

InChIKey

QWXYZCJEXYQNEI-OSZHWHEXSA-N

Compound name

methyl (1S,2S,17E)-17-ethylidene-2-formyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9,14-pentaene-2-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]+	352.17815	215.1
[M+Na]+	374.16009	212.9
[M-H]-	350.16359	213.8
[M+NH4]+	369.20469	213.9
[M+K]+	390.13403	213.2
[M+H-H2O]+	334.16813	210.0
[M+HCOO]-	396.16907	214.1
[M+CH3COO]-	410.18472	214.2
[M+Na-2H]-	372.14554	214.3
[M]+	351.17032	213.9
[M]-	351.17142	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.17815

215.1

[M+Na]+

374.16009

212.9

[M-H]-

350.16359

213.8

[M+NH4]+

369.20469

213.9

[M+K]+

390.13403

213.2

[M+H-H2O]+

334.16813

210.0

[M+HCOO]-

396.16907

214.1

[M+CH3COO]-

410.18472

214.2

[M+Na-2H]-

372.14554

214.3

[M]+

351.17032

213.9

[M]-

351.17142

213.9

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

Intermediate i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe