PubChemLite - Aspernigrin c (C32H30N2O8)

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)O

InChI

InChI=1S/C32H30N2O8/c1-20(32(39)40)13-29(36)33-31(38)25-19-34(23(16-27(25)35)14-21-9-5-3-6-10-21)26(15-22-11-7-4-8-12-22)28-17-24(41-2)18-30(37)42-28/h3-12,16-20,26H,13-15H2,1-2H3,(H,39,40)(H,33,36,38)/t20-,26-/m0/s1

InChIKey

FWBIJYAFBSWBPA-FNZWTVRRSA-N

Compound name

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

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]+	571.20748	235.9
[M+Na]+	593.18942	237.9
[M-H]-	569.19292	246.0
[M+NH4]+	588.23402	233.9
[M+K]+	609.16336	236.5
[M+H-H2O]+	553.19746	222.5
[M+HCOO]-	615.19840	250.5
[M+CH3COO]-	629.21405	256.4
[M+Na-2H]-	591.17487	231.9
[M]+	570.19965	240.3
[M]-	570.20075	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.20748

235.9

[M+Na]+

593.18942

237.9

[M-H]-

569.19292

246.0

[M+NH4]+

588.23402

233.9

[M+K]+

609.16336

236.5

[M+H-H2O]+

553.19746

222.5

[M+HCOO]-

615.19840

250.5

[M+CH3COO]-

629.21405

256.4

[M+Na-2H]-

591.17487

231.9

[M]+

570.19965

240.3

[M]-

570.20075

240.3

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

Aspernigrin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe