PubChemLite - Amicoumacin a (C20H29N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H]([C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)[C@H]([C@H]([C@H](CC(=O)N)N)O)O

InChI

InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1

InChIKey

DCPWYLSPIAHJFU-YKRRISCLSA-N

Compound name

(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]hexanediamide

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]+	424.20784	198.8
[M+Na]+	446.18978	200.1
[M+NH4]+	441.23438	199.3
[M+K]+	462.16372	202.3
[M-H]-	422.19328	196.9
[M+Na-2H]-	444.17523	193.9
[M]+	423.20001	197.2
[M]-	423.20111	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.20784

198.8

[M+Na]+

446.18978

200.1

[M+NH4]+

441.23438

199.3

[M+K]+

462.16372

202.3

[M-H]-

422.19328

196.9

[M+Na-2H]-

444.17523

193.9

[M]+

423.20001

197.2

[M]-

423.20111

197.2

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

Amicoumacin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe