PubChemLite - Chembl57651 (C14H24N4O8)

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)OCCO)C(=O)O)N=C(N)N

InChI

InChI=1S/C14H24N4O8/c1-6(21)17-10-7(18-14(15)16)4-9(13(23)24)26-12(10)11(8(22)5-20)25-3-2-19/h4,7-8,10-12,19-20,22H,2-3,5H2,1H3,(H,17,21)(H,23,24)(H4,15,16,18)/t7-,8+,10+,11+,12+/m0/s1

InChIKey

TVSOJIWGIIYBFW-RULNCXCMSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-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]+	377.16670	185.6
[M+Na]+	399.14864	185.4
[M-H]-	375.15214	184.0
[M+NH4]+	394.19324	191.6
[M+K]+	415.12258	187.4
[M+H-H2O]+	359.15668	177.1
[M+HCOO]-	421.15762	200.0
[M+CH3COO]-	435.17327	224.6
[M+Na-2H]-	397.13409	180.7
[M]+	376.15887	181.6
[M]-	376.15997	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.16670

185.6

[M+Na]+

399.14864

185.4

[M-H]-

375.15214

184.0

[M+NH4]+

394.19324

191.6

[M+K]+

415.12258

187.4

[M+H-H2O]+

359.15668

177.1

[M+HCOO]-

421.15762

200.0

[M+CH3COO]-

435.17327

224.6

[M+Na-2H]-

397.13409

180.7

[M]+

376.15887

181.6

[M]-

376.15997

181.6

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

Chembl57651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe