PubChemLite - Gemcitabine triphosphate (C9H14F2N3O13P3)

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)OP(=O)(O)O)O)(F)F

InChI

InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

InChIKey

YMOXEIOKAJSRQX-QPPQHZFASA-N

Compound name

[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 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]+	503.97804	146.5
[M+Na]+	525.95998	149.8
[M+NH4]+	521.00458	147.3
[M+K]+	541.93392	152.6
[M-H]-	501.96348	140.2
[M+Na-2H]-	523.94543	152.1
[M]+	502.97021	144.4
[M]-	502.97131	144.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.97804

146.5

[M+Na]+

525.95998

149.8

[M+NH4]+

521.00458

147.3

[M+K]+

541.93392

152.6

[M-H]-

501.96348

140.2

[M+Na-2H]-

523.94543

152.1

[M]+

502.97021

144.4

[M]-

502.97131

144.4

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

Gemcitabine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe