PubChemLite - 3',5-dif-ddttp (C9H13F2N2O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F

InChI

InChI=1S/C9H13F2N2O13P3/c10-4-1-7(13-2-5(11)8(14)12-9(13)15)24-6(4)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6-7H,1,3H2,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1

InChIKey

LAKKQICAGYOWHI-UBKIQSJTSA-N

Compound name

[[(2R,3S,5R)-3-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-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]+	488.96715	187.4
[M+Na]+	510.94909	190.5
[M-H]-	486.95259	180.6
[M+NH4]+	505.99369	189.8
[M+K]+	526.92303	194.1
[M+H-H2O]+	470.95713	172.8
[M+HCOO]-	532.95807	215.6
[M+CH3COO]-	546.97372	223.1
[M+Na-2H]-	508.93454	192.7
[M]+	487.95932	188.6
[M]-	487.96042	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.96715

187.4

[M+Na]+

510.94909

190.5

[M-H]-

486.95259

180.6

[M+NH4]+

505.99369

189.8

[M+K]+

526.92303

194.1

[M+H-H2O]+

470.95713

172.8

[M+HCOO]-

532.95807

215.6

[M+CH3COO]-

546.97372

223.1

[M+Na-2H]-

508.93454

192.7

[M]+

487.95932

188.6

[M]-

487.96042

188.6

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

3',5-dif-ddttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe