PubChemLite - Aspernigrin d (C33H32N2O8)

Structural Information

Molecular Formula

SMILES

C[C@@H](CC(=O)NC(=O)C1=CN(C(=CC1=O)CC2=CC=CC=C2)[C@@H](CC3=CC=CC=C3)C4=CC(=CC(=O)O4)OC)C(=O)OC

InChI

InChI=1S/C33H32N2O8/c1-21(33(40)42-3)14-30(37)34-32(39)26-20-35(24(17-28(26)36)15-22-10-6-4-7-11-22)27(16-23-12-8-5-9-13-23)29-18-25(41-2)19-31(38)43-29/h4-13,17-21,27H,14-16H2,1-3H3,(H,34,37,39)/t21-,27-/m0/s1

InChIKey

JPEFGJBPMMMOHN-IDISGSTGSA-N

Compound name

methyl (2S)-4-[[6-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carbonyl]amino]-2-methyl-4-oxobutanoate

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]+	585.22318	240.8
[M+Na]+	607.20512	242.8
[M-H]-	583.20862	252.0
[M+NH4]+	602.24972	238.9
[M+K]+	623.17906	241.9
[M+H-H2O]+	567.21316	226.8
[M+HCOO]-	629.21410	256.5
[M+CH3COO]-	643.22975	260.4
[M+Na-2H]-	605.19057	236.6
[M]+	584.21535	247.1
[M]-	584.21645	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.22318

240.8

[M+Na]+

607.20512

242.8

[M-H]-

583.20862

252.0

[M+NH4]+

602.24972

238.9

[M+K]+

623.17906

241.9

[M+H-H2O]+

567.21316

226.8

[M+HCOO]-

629.21410

256.5

[M+CH3COO]-

643.22975

260.4

[M+Na-2H]-

605.19057

236.6

[M]+

584.21535

247.1

[M]-

584.21645

247.1

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

Aspernigrin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe