PubChemLite - Schembl8560239 (C15H24N4O9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC(=N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O)N

InChI

InChI=1S/C15H24N4O9/c1-3-27-15(26)19-14(16)18-7-4-9(13(24)25)28-12(10(7)17-6(2)21)11(23)8(22)5-20/h4,7-8,10-12,20,22-23H,3,5H2,1-2H3,(H,17,21)(H,24,25)(H3,16,18,19,26)/t7-,8+,10+,11+,12+/m0/s1

InChIKey

PZPBUOVOBAQGGA-RULNCXCMSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-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]+	405.16161	191.5
[M+Na]+	427.14355	190.9
[M-H]-	403.14705	190.3
[M+NH4]+	422.18815	196.6
[M+K]+	443.11749	193.9
[M+H-H2O]+	387.15159	183.0
[M+HCOO]-	449.15253	205.6
[M+CH3COO]-	463.16818	228.9
[M+Na-2H]-	425.12900	186.2
[M]+	404.15378	188.7
[M]-	404.15488	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.16161

191.5

[M+Na]+

427.14355

190.9

[M-H]-

403.14705

190.3

[M+NH4]+

422.18815

196.6

[M+K]+

443.11749

193.9

[M+H-H2O]+

387.15159

183.0

[M+HCOO]-

449.15253

205.6

[M+CH3COO]-

463.16818

228.9

[M+Na-2H]-

425.12900

186.2

[M]+

404.15378

188.7

[M]-

404.15488

188.7

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

Schembl8560239

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe