PubChemLite - Aspernigrin b (C27H24N2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=O)OC(=C1)[C@H](CC2=CC=CC=C2)N3C=C(C(=O)C=C3CC4=CC=CC=C4)C(=O)N

InChI

InChI=1S/C27H24N2O5/c1-33-21-15-25(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)24(30)14-20(29)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32)/t23-/m0/s1

InChIKey

CPVCVIXCXKPURM-QHCPKHFHSA-N

Compound name

6-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carboxamide

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]+	457.17580	212.7
[M+Na]+	479.15774	219.0
[M-H]-	455.16124	224.4
[M+NH4]+	474.20234	216.7
[M+K]+	495.13168	214.9
[M+H-H2O]+	439.16578	199.7
[M+HCOO]-	501.16672	232.1
[M+CH3COO]-	515.18237	236.6
[M+Na-2H]-	477.14319	212.7
[M]+	456.16797	215.5
[M]-	456.16907	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17580

212.7

[M+Na]+

479.15774

219.0

[M-H]-

455.16124

224.4

[M+NH4]+

474.20234

216.7

[M+K]+

495.13168

214.9

[M+H-H2O]+

439.16578

199.7

[M+HCOO]-

501.16672

232.1

[M+CH3COO]-

515.18237

236.6

[M+Na-2H]-

477.14319

212.7

[M]+

456.16797

215.5

[M]-

456.16907

215.5

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

Aspernigrin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe