PubChemLite - Chembl292162 (C16H27N5O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H27N5O8/c1-7(23)19-3-4-28-13(10(25)6-22)14-12(20-8(2)24)9(21-16(17)18)5-11(29-14)15(26)27/h5,9-10,12-14,22,25H,3-4,6H2,1-2H3,(H,19,23)(H,20,24)(H,26,27)(H4,17,18,21)/t9-,10+,12+,13+,14+/m0/s1

InChIKey

POPUHQWPRVGZHS-NRFQWKTPSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(2-acetamidoethoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-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]+	418.19325	197.1
[M+Na]+	440.17519	195.7
[M-H]-	416.17869	196.6
[M+NH4]+	435.21979	201.8
[M+K]+	456.14913	198.7
[M+H-H2O]+	400.18323	187.9
[M+HCOO]-	462.18417	212.5
[M+CH3COO]-	476.19982	237.9
[M+Na-2H]-	438.16064	191.1
[M]+	417.18542	193.5
[M]-	417.18652	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.19325

197.1

[M+Na]+

440.17519

195.7

[M-H]-

416.17869

196.6

[M+NH4]+

435.21979

201.8

[M+K]+

456.14913

198.7

[M+H-H2O]+

400.18323

187.9

[M+HCOO]-

462.18417

212.5

[M+CH3COO]-

476.19982

237.9

[M+Na-2H]-

438.16064

191.1

[M]+

417.18542

193.5

[M]-

417.18652

193.5

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

Chembl292162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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