PubChemLite - [[(3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] n-phenylcarbamate (C18H25N3O7)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)NC2=CC=CC=C2)CO)O)O

InChI

InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1

InChIKey

NUNQIQQEEPOGDJ-JDOAOKHLSA-N

Compound name

[(Z)-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate

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]+	396.17653	191.6
[M+Na]+	418.15847	193.1
[M-H]-	394.16197	195.3
[M+NH4]+	413.20307	198.7
[M+K]+	434.13241	192.5
[M+H-H2O]+	378.16651	182.3
[M+HCOO]-	440.16745	209.2
[M+CH3COO]-	454.18310	224.1
[M+Na-2H]-	416.14392	191.3
[M]+	395.16870	190.5
[M]-	395.16980	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.17653

191.6

[M+Na]+

418.15847

193.1

[M-H]-

394.16197

195.3

[M+NH4]+

413.20307

198.7

[M+K]+

434.13241

192.5

[M+H-H2O]+

378.16651

182.3

[M+HCOO]-

440.16745

209.2

[M+CH3COO]-

454.18310

224.1

[M+Na-2H]-

416.14392

191.3

[M]+

395.16870

190.5

[M]-

395.16980

190.5

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

[[(3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] n-phenylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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