PubChemLite - [[(3r,4r,5s,6r)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] n-phenylcarbamate (C17H23N3O7)

Structural Information

Molecular Formula

SMILES

CCCC(=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/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1

InChIKey

ITVRELFVFCOUMV-ZVZWZHPPSA-N

Compound name

[(Z)-[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)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]+	382.16088	187.3
[M+Na]+	404.14282	189.2
[M-H]-	380.14632	191.2
[M+NH4]+	399.18742	195.0
[M+K]+	420.11676	188.8
[M+H-H2O]+	364.15086	178.2
[M+HCOO]-	426.15180	205.2
[M+CH3COO]-	440.16745	221.2
[M+Na-2H]-	402.12827	187.5
[M]+	381.15305	185.9
[M]-	381.15415	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.16088

187.3

[M+Na]+

404.14282

189.2

[M-H]-

380.14632

191.2

[M+NH4]+

399.18742

195.0

[M+K]+

420.11676

188.8

[M+H-H2O]+

364.15086

178.2

[M+HCOO]-

426.15180

205.2

[M+CH3COO]-

440.16745

221.2

[M+Na-2H]-

402.12827

187.5

[M]+

381.15305

185.9

[M]-

381.15415

185.9

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)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] n-phenylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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