PubChemLite - Chebi:142667 (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC

InChI

InChI=1S/C21H24N2O3/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/h3-7,13,17,22H,8-12H2,1-2H3/b14-3-/t17-,21-/m0/s1

InChIKey

CDAXKECXRUNDCS-OSZHWHEXSA-N

Compound name

methyl (1S,2S,16E)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-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]+	353.18596	214.7
[M+Na]+	375.16790	212.6
[M-H]-	351.17140	213.5
[M+NH4]+	370.21250	213.5
[M+K]+	391.14184	212.9
[M+H-H2O]+	335.17594	209.6
[M+HCOO]-	397.17688	213.7
[M+CH3COO]-	411.19253	213.8
[M+Na-2H]-	373.15335	214.0
[M]+	352.17813	213.6
[M]-	352.17923	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

214.7

[M+Na]+

375.16790

212.6

[M-H]-

351.17140

213.5

[M+NH4]+

370.21250

213.5

[M+K]+

391.14184

212.9

[M+H-H2O]+

335.17594

209.6

[M+HCOO]-

397.17688

213.7

[M+CH3COO]-

411.19253

213.8

[M+Na-2H]-

373.15335

214.0

[M]+

352.17813

213.6

[M]-

352.17923

213.6

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

Chebi:142667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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