Chembl98262 (C14H23N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H23N5O5/c1-4-19(5-2)12(21)11-10(17-7(3)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1

InChIKey

UQCJWKCRQHMDOW-JMJZKYOTSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(diethylcarbamoyl)-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]+	342.177196	183.6
[M+Na]+	364.159138	185.3
[M-H]-	340.162644	187.6
[M+NH4]+	359.203743	193.9
[M+K]+	380.133078	187.5
[M+H-H2O]+	324.167180	174.8
[M+HCOO]-	386.168121	204.5
[M+CH3COO]-	400.183771	229.1
[M+Na-2H]-	362.144586	180.1
[M]+	341.16937142	181.1
[M]-	341.17046858	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.177196

183.6

[M+Na]+

364.159138

185.3

[M-H]-

340.162644

187.6

[M+NH4]+

359.203743

193.9

[M+K]+

380.133078

187.5

[M+H-H2O]+

324.167180

174.8

[M+HCOO]-

386.168121

204.5

[M+CH3COO]-

400.183771

229.1

[M+Na-2H]-

362.144586

180.1

[M]+

341.16937142

181.1

[M]-

341.17046858

181.1

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

Chembl98262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe