PubChemLite - Chembl159225 (C14H22N4O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H]2[C@@H]([C@@H](CCO2)O)O)C(=O)O)N=C(N)N

InChI

InChI=1S/C14H22N4O7/c1-5(19)17-9-6(18-14(15)16)4-8(13(22)23)25-11(9)12-10(21)7(20)2-3-24-12/h4,6-7,9-12,20-21H,2-3H2,1H3,(H,17,19)(H,22,23)(H4,15,16,18)/t6-,7+,9+,10+,11+,12+/m0/s1

InChIKey

OOIWOEACLBJUOV-RDLPQPRLSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-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]+	359.15611	185.7
[M+Na]+	381.13805	187.0
[M-H]-	357.14155	189.4
[M+NH4]+	376.18265	192.1
[M+K]+	397.11199	188.3
[M+H-H2O]+	341.14609	177.1
[M+HCOO]-	403.14703	199.4
[M+CH3COO]-	417.16268	223.0
[M+Na-2H]-	379.12350	182.5
[M]+	358.14828	178.6
[M]-	358.14938	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.15611

185.7

[M+Na]+

381.13805

187.0

[M-H]-

357.14155

189.4

[M+NH4]+

376.18265

192.1

[M+K]+

397.11199

188.3

[M+H-H2O]+

341.14609

177.1

[M+HCOO]-

403.14703

199.4

[M+CH3COO]-

417.16268

223.0

[M+Na-2H]-

379.12350

182.5

[M]+

358.14828

178.6

[M]-

358.14938

178.6

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

Chembl159225

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe