PubChemLite - Methyl 5-deoxy-2-o-(2-fluorobenzyl)-5-n-96-methyluracil-1-yl)-.alpha.-d-xylo-furanoside (C18H21FN2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)NC(=O)N1C[C@@H]2[C@@H]([C@H]([C@H](O2)OC)OCC3=CC=CC=C3F)O

InChI

InChI=1S/C18H21FN2O6/c1-10-7-14(22)20-18(24)21(10)8-13-15(23)16(17(25-2)27-13)26-9-11-5-3-4-6-12(11)19/h3-7,13,15-17,23H,8-9H2,1-2H3,(H,20,22,24)/t13-,15+,16-,17+/m1/s1

InChIKey

ICGYAJGTGDRBJU-XBVQOTNRSA-N

Compound name

1-[[(2R,3S,4R,5S)-4-[(2-fluorophenyl)methoxy]-3-hydroxy-5-methoxyoxolan-2-yl]methyl]-6-methylpyrimidine-2,4-dione

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]+	381.14565	185.7
[M+Na]+	403.12759	194.8
[M-H]-	379.13109	190.7
[M+NH4]+	398.17219	194.2
[M+K]+	419.10153	191.2
[M+H-H2O]+	363.13563	175.8
[M+HCOO]-	425.13657	201.6
[M+CH3COO]-	439.15222	214.1
[M+Na-2H]-	401.11304	183.8
[M]+	380.13782	188.4
[M]-	380.13892	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.14565

185.7

[M+Na]+

403.12759

194.8

[M-H]-

379.13109

190.7

[M+NH4]+

398.17219

194.2

[M+K]+

419.10153

191.2

[M+H-H2O]+

363.13563

175.8

[M+HCOO]-

425.13657

201.6

[M+CH3COO]-

439.15222

214.1

[M+Na-2H]-

401.11304

183.8

[M]+

380.13782

188.4

[M]-

380.13892

188.4

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

Methyl 5-deoxy-2-o-(2-fluorobenzyl)-5-n-96-methyluracil-1-yl)-.alpha.-d-xylo-furanoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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