PubChemLite - 95740-13-9 (C12H14FN3O6)

Structural Information

Molecular Formula

SMILES

C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)/C=C/C(=O)O

InChI

InChI=1S/C12H14FN3O6/c13-8-9(20)6(4-17)22-11(8)16-3-5(1-2-7(18)19)10(14)15-12(16)21/h1-3,6,8-9,11,17,20H,4H2,(H,18,19)(H2,14,15,21)/b2-1+/t6-,8+,9-,11-/m1/s1

InChIKey

CMGVZNAJRCYKTA-PCGAFSECSA-N

Compound name

(E)-3-[4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic 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]+	316.09395	168.0
[M+Na]+	338.07589	176.4
[M-H]-	314.07939	168.2
[M+NH4]+	333.12049	178.0
[M+K]+	354.04983	173.2
[M+H-H2O]+	298.08393	159.9
[M+HCOO]-	360.08487	182.8
[M+CH3COO]-	374.10052	201.3
[M+Na-2H]-	336.06134	165.8
[M]+	315.08612	165.8
[M]-	315.08722	165.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.09395

168.0

[M+Na]+

338.07589

176.4

[M-H]-

314.07939

168.2

[M+NH4]+

333.12049

178.0

[M+K]+

354.04983

173.2

[M+H-H2O]+

298.08393

159.9

[M+HCOO]-

360.08487

182.8

[M+CH3COO]-

374.10052

201.3

[M+Na-2H]-

336.06134

165.8

[M]+

315.08612

165.8

[M]-

315.08722

165.8

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

95740-13-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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