PubChemLite - Chembl57020 (C14H25N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H25N5O7/c1-6(21)18-10-7(19-14(16)17)4-9(13(23)24)26-12(10)11(8(22)5-20)25-3-2-15/h4,7-8,10-12,20,22H,2-3,5,15H2,1H3,(H,18,21)(H,23,24)(H4,16,17,19)/t7-,8+,10+,11+,12+/m0/s1

InChIKey

UNKCJAYTQNWVFE-RULNCXCMSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(2-aminoethoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic 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]+	376.18266	187.3
[M+Na]+	398.16460	186.8
[M-H]-	374.16810	186.5
[M+NH4]+	393.20920	193.5
[M+K]+	414.13854	188.9
[M+H-H2O]+	358.17264	178.2
[M+HCOO]-	420.17358	203.2
[M+CH3COO]-	434.18923	229.5
[M+Na-2H]-	396.15005	181.9
[M]+	375.17483	181.9
[M]-	375.17593	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.18266

187.3

[M+Na]+

398.16460

186.8

[M-H]-

374.16810

186.5

[M+NH4]+

393.20920

193.5

[M+K]+

414.13854

188.9

[M+H-H2O]+

358.17264

178.2

[M+HCOO]-

420.17358

203.2

[M+CH3COO]-

434.18923

229.5

[M+Na-2H]-

396.15005

181.9

[M]+

375.17483

181.9

[M]-

375.17593

181.9

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

Chembl57020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe