PubChemLite - Dihydroeponemycin (C20H36N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)CO

InChI

InChI=1S/C20H36N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13-16,23-24H,5-12H2,1-4H3,(H,21,25)(H,22,27)/t15-,16-,20+/m0/s1

InChIKey

IUDBVFIQSSOIDB-TWOQFEAHSA-N

Compound name

N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide

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]+	401.26460	194.1
[M+Na]+	423.24654	195.0
[M-H]-	399.25004	194.8
[M+NH4]+	418.29114	198.9
[M+K]+	439.22048	194.3
[M+H-H2O]+	383.25458	188.6
[M+HCOO]-	445.25552	206.8
[M+CH3COO]-	459.27117	228.3
[M+Na-2H]-	421.23199	189.5
[M]+	400.25677	200.1
[M]-	400.25787	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26460

194.1

[M+Na]+

423.24654

195.0

[M-H]-

399.25004

194.8

[M+NH4]+

418.29114

198.9

[M+K]+

439.22048

194.3

[M+H-H2O]+

383.25458

188.6

[M+HCOO]-

445.25552

206.8

[M+CH3COO]-

459.27117

228.3

[M+Na-2H]-

421.23199

189.5

[M]+

400.25677

200.1

[M]-

400.25787

200.1

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

Dihydroeponemycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe