PubChemLite - Chembl293938 (C12H19FN4O6)

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)F)C(=O)O)N=C(N)N

InChI

InChI=1S/C12H19FN4O6/c1-4(19)16-9-5(17-12(14)15)2-7(11(21)22)23-10(9)8(13)6(20)3-18/h2,5-6,8-10,18,20H,3H2,1H3,(H,16,19)(H,21,22)(H4,14,15,17)/t5-,6+,8+,9+,10-/m0/s1

InChIKey

VHOMTPJJYVCVRM-LUTUWXHWSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-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]+	335.13616	176.4
[M+Na]+	357.11810	178.1
[M-H]-	333.12160	175.2
[M+NH4]+	352.16270	185.0
[M+K]+	373.09204	179.1
[M+H-H2O]+	317.12614	167.7
[M+HCOO]-	379.12708	191.5
[M+CH3COO]-	393.14273	218.1
[M+Na-2H]-	355.10355	171.6
[M]+	334.12833	169.5
[M]-	334.12943	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.13616

176.4

[M+Na]+

357.11810

178.1

[M-H]-

333.12160

175.2

[M+NH4]+

352.16270

185.0

[M+K]+

373.09204

179.1

[M+H-H2O]+

317.12614

167.7

[M+HCOO]-

379.12708

191.5

[M+CH3COO]-

393.14273

218.1

[M+Na-2H]-

355.10355

171.6

[M]+

334.12833

169.5

[M]-

334.12943

169.5

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

Chembl293938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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