PubChemLite - Gemcitabine 5'-monophosphate (C9H14F2N3O7P)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)NC1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)O)O)(F)F

InChI

InChI=1S/C9H14F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4-7,15H,3,12H2,(H,13,16)(H2,17,18,19)/t4-,5?,6-,7-/m1/s1

InChIKey

WRQBYMGFHZCJEI-GFEXSSHISA-N

Compound name

[(2R,3R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

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]+	346.06102	169.7
[M+Na]+	368.04296	175.8
[M-H]-	344.04646	165.3
[M+NH4]+	363.08756	179.7
[M+K]+	384.01690	174.5
[M+H-H2O]+	328.05100	160.2
[M+HCOO]-	390.05194	184.2
[M+CH3COO]-	404.06759	202.2
[M+Na-2H]-	366.02841	168.2
[M]+	345.05319	163.8
[M]-	345.05429	163.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.06102

169.7

[M+Na]+

368.04296

175.8

[M-H]-

344.04646

165.3

[M+NH4]+

363.08756

179.7

[M+K]+

384.01690

174.5

[M+H-H2O]+

328.05100

160.2

[M+HCOO]-

390.05194

184.2

[M+CH3COO]-

404.06759

202.2

[M+Na-2H]-

366.02841

168.2

[M]+

345.05319

163.8

[M]-

345.05429

163.8

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

Gemcitabine 5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe