PubChemLite - Refchem:928848 (C20H21N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C=[N+]2[C@H]3C[C@H]1[C@@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)C(=O)OC

InChI

InChI=1S/C20H20N2O3/c1-3-10-9-22-16-8-14-13-6-11(23)4-5-15(13)21-19(14)17(22)7-12(10)18(16)20(24)25-2/h3-6,9,12,16-18,21H,7-8H2,1-2H3/p+1/b10-3-/t12-,16+,17+,18+/m1/s1

InChIKey

BDTIUXPVZCDCDF-YWNMGZTBSA-O

Compound name

methyl (1S,12S,13S,14S,15E)-15-ethylidene-7-hydroxy-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7,16-pentaene-13-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]+	338.16248	174.6
[M+Na]+	360.14442	180.0
[M-H]-	336.14792	171.2
[M+NH4]+	355.18902	192.0
[M+K]+	376.11836	168.6
[M+H-H2O]+	320.15246	169.2
[M+HCOO]-	382.15340	179.0
[M+CH3COO]-	396.16905	181.7
[M+Na-2H]-	358.12987	182.5
[M]+	337.15465	176.1
[M]-	337.15575	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.16248

174.6

[M+Na]+

360.14442

180.0

[M-H]-

336.14792

171.2

[M+NH4]+

355.18902

192.0

[M+K]+

376.11836

168.6

[M+H-H2O]+

320.15246

169.2

[M+HCOO]-

382.15340

179.0

[M+CH3COO]-

396.16905

181.7

[M+Na-2H]-

358.12987

182.5

[M]+

337.15465

176.1

[M]-

337.15575

176.1

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

Refchem:928848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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