PubChemLite - Schembl8561689 (C12H19N5O9)

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)N/C(=N\[N+](=O)[O-])/N

InChI

InChI=1S/C12H19N5O9/c1-4(19)14-8-5(15-12(13)16-17(24)25)2-7(11(22)23)26-10(8)9(21)6(20)3-18/h2,5-6,8-10,18,20-21H,3H2,1H3,(H,14,19)(H,22,23)(H3,13,15,16)/t5-,6+,8+,9+,10+/m0/s1

InChIKey

LHDMUJDHUBRWDJ-UFGQHTETSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-[[(Z)-N'-nitrocarbamimidoyl]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]+	378.12558	175.8
[M+Na]+	400.10752	174.8
[M-H]-	376.11102	174.7
[M+NH4]+	395.15212	201.5
[M+K]+	416.08146	173.0
[M+H-H2O]+	360.11556	171.8
[M+HCOO]-	422.11650	202.7
[M+CH3COO]-	436.13215	215.3
[M+Na-2H]-	398.09297	175.8
[M]+	377.11775	168.9
[M]-	377.11885	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.12558

175.8

[M+Na]+

400.10752

174.8

[M-H]-

376.11102

174.7

[M+NH4]+

395.15212

201.5

[M+K]+

416.08146

173.0

[M+H-H2O]+

360.11556

171.8

[M+HCOO]-

422.11650

202.7

[M+CH3COO]-

436.13215

215.3

[M+Na-2H]-

398.09297

175.8

[M]+

377.11775

168.9

[M]-

377.11885

168.9

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

Schembl8561689

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe