PubChemLite - Schembl8560133 (C13H22N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15-2)3-8(12(22)23)24-11(9)10(21)7(20)4-18/h3,6-7,9-11,18,20-21H,4H2,1-2H3,(H,16,19)(H,22,23)(H3,14,15,17)/t6-,7+,9+,10+,11+/m0/s1

InChIKey

OQVXEFAXGBEUPQ-CNYIRLTGSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-[(N'-methylcarbamimidoyl)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]+	347.15611	180.3
[M+Na]+	369.13805	180.9
[M-H]-	345.14155	179.4
[M+NH4]+	364.18265	188.0
[M+K]+	385.11199	182.5
[M+H-H2O]+	329.14609	172.3
[M+HCOO]-	391.14703	195.4
[M+CH3COO]-	405.16268	218.8
[M+Na-2H]-	367.12350	176.4
[M]+	346.14828	175.5
[M]-	346.14938	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.15611

180.3

[M+Na]+

369.13805

180.9

[M-H]-

345.14155

179.4

[M+NH4]+

364.18265

188.0

[M+K]+

385.11199

182.5

[M+H-H2O]+

329.14609

172.3

[M+HCOO]-

391.14703

195.4

[M+CH3COO]-

405.16268

218.8

[M+Na-2H]-

367.12350

176.4

[M]+

346.14828

175.5

[M]-

346.14938

175.5

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

Schembl8560133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe