PubChemLite - Chembl54149 (C13H21N5O5)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C

InChI

InChI=1S/C13H21N5O5/c1-3-4-16-11(20)10-9(17-6(2)19)7(18-13(14)15)5-8(23-10)12(21)22/h5,7,9-10H,3-4H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7-,9+,10+/m0/s1

InChIKey

IZQHJLQEZZNCJI-FXBDTBDDSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(propylcarbamoyl)-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]+	328.16155	178.4
[M+Na]+	350.14349	180.4
[M-H]-	326.14699	181.2
[M+NH4]+	345.18809	188.6
[M+K]+	366.11743	181.4
[M+H-H2O]+	310.15153	169.7
[M+HCOO]-	372.15247	199.2
[M+CH3COO]-	386.16812	223.2
[M+Na-2H]-	348.12894	176.1
[M]+	327.15372	174.3
[M]-	327.15482	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.16155

178.4

[M+Na]+

350.14349

180.4

[M-H]-

326.14699

181.2

[M+NH4]+

345.18809

188.6

[M+K]+

366.11743

181.4

[M+H-H2O]+

310.15153

169.7

[M+HCOO]-

372.15247

199.2

[M+CH3COO]-

386.16812

223.2

[M+Na-2H]-

348.12894

176.1

[M]+

327.15372

174.3

[M]-

327.15482

174.3

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

Chembl54149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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