PubChemLite - F3 monosodium salt (C14H24N2O12S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)O)CO)OS(=O)(=O)O)O

InChI

InChI=1S/C14H24N2O12S/c1-5(19)15-10-11(20)12(28-29(23,24)25)9(4-18)27-14(10)26-8-2-6(13(21)22)16-7(8)3-17/h6-12,14,16-18,20H,2-4H2,1H3,(H,15,19)(H,21,22)(H,23,24,25)/t6-,7+,8-,9+,10+,11+,12+,14+/m0/s1

InChIKey

FKTBPFXEHOYGEZ-IZHHZIKYSA-N

Compound name

(2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidine-2-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]+	445.11226	188.7
[M+Na]+	467.09420	188.8
[M-H]-	443.09770	185.5
[M+NH4]+	462.13880	191.9
[M+K]+	483.06814	189.1
[M+H-H2O]+	427.10224	183.2
[M+HCOO]-	489.10318	190.5
[M+CH3COO]-	503.11883	218.2
[M+Na-2H]-	465.07965	185.7
[M]+	444.10443	188.4
[M]-	444.10553	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.11226

188.7

[M+Na]+

467.09420

188.8

[M-H]-

443.09770

185.5

[M+NH4]+

462.13880

191.9

[M+K]+

483.06814

189.1

[M+H-H2O]+

427.10224

183.2

[M+HCOO]-

489.10318

190.5

[M+CH3COO]-

503.11883

218.2

[M+Na-2H]-

465.07965

185.7

[M]+

444.10443

188.4

[M]-

444.10553

188.4

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

F3 monosodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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