PubChemLite - Gemcitabine 5'-diphosphate (C9H13F2N3O10P2)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)(F)F

InChI

InChI=1S/C9H13F2N3O10P2/c10-9(11)6(15)4(3-22-26(20,21)24-25(17,18)19)23-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H,20,21)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

InChIKey

FRQISCZGNNXEMD-QPPQHZFASA-N

Compound name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen 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]+	424.01171	179.4
[M+Na]+	445.99365	185.2
[M-H]-	421.99715	174.7
[M+NH4]+	441.03825	186.2
[M+K]+	461.96759	186.9
[M+H-H2O]+	406.00169	167.6
[M+HCOO]-	468.00263	200.4
[M+CH3COO]-	482.01828	216.0
[M+Na-2H]-	443.97910	181.0
[M]+	423.00388	179.3
[M]-	423.00498	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.01171

179.4

[M+Na]+

445.99365

185.2

[M-H]-

421.99715

174.7

[M+NH4]+

441.03825

186.2

[M+K]+

461.96759

186.9

[M+H-H2O]+

406.00169

167.6

[M+HCOO]-

468.00263

200.4

[M+CH3COO]-

482.01828

216.0

[M+Na-2H]-

443.97910

181.0

[M]+

423.00388

179.3

[M]-

423.00498

179.3

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

Gemcitabine 5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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