PubChemLite - Chembl161713 (C14H22N4O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H]2CCCCO2)C(=O)O)N=C(N)N

InChI

InChI=1S/C14H22N4O5/c1-7(19)17-11-8(18-14(15)16)6-10(13(20)21)23-12(11)9-4-2-3-5-22-9/h6,8-9,11-12H,2-5H2,1H3,(H,17,19)(H,20,21)(H4,15,16,18)/t8-,9+,11+,12-/m0/s1

InChIKey

WABCMRBNGVMEOI-SPFNVWMYSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R)-oxan-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]+	327.16631	179.8
[M+Na]+	349.14825	180.5
[M-H]-	325.15175	185.5
[M+NH4]+	344.19285	188.5
[M+K]+	365.12219	181.7
[M+H-H2O]+	309.15629	170.8
[M+HCOO]-	371.15723	196.2
[M+CH3COO]-	385.17288	218.6
[M+Na-2H]-	347.13370	178.4
[M]+	326.15848	172.5
[M]-	326.15958	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.16631

179.8

[M+Na]+

349.14825

180.5

[M-H]-

325.15175

185.5

[M+NH4]+

344.19285

188.5

[M+K]+

365.12219

181.7

[M+H-H2O]+

309.15629

170.8

[M+HCOO]-

371.15723

196.2

[M+CH3COO]-

385.17288

218.6

[M+Na-2H]-

347.13370

178.4

[M]+

326.15848

172.5

[M]-

326.15958

172.5

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

Chembl161713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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