PubChemLite - 79570-63-1 (C9H14FIN3O13P3)

Structural Information

Molecular Formula

SMILES

C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N)I

InChI

InChI=1S/C9H14FIN3O13P3/c10-5-6(15)4(25-8(5)14-1-3(11)7(12)13-9(14)16)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,15H,2H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,5+,6-,8-/m1/s1

InChIKey

AZPQHUNTMPUUHB-BYPJNBLXSA-N

Compound name

[[(2R,3R,4S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-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]+	611.88411	209.0
[M+Na]+	633.86605	213.4
[M-H]-	609.86955	206.3
[M+NH4]+	628.91065	209.1
[M+K]+	649.83999	207.6
[M+H-H2O]+	593.87409	196.1
[M+HCOO]-	655.87503	211.7
[M+CH3COO]-	669.89068	236.4
[M+Na-2H]-	631.85150	212.5
[M]+	610.87628	198.5
[M]-	610.87738	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.88411

209.0

[M+Na]+

633.86605

213.4

[M-H]-

609.86955

206.3

[M+NH4]+

628.91065

209.1

[M+K]+

649.83999

207.6

[M+H-H2O]+

593.87409

196.1

[M+HCOO]-

655.87503

211.7

[M+CH3COO]-

669.89068

236.4

[M+Na-2H]-

631.85150

212.5

[M]+

610.87628

198.5

[M]-

610.87738

198.5

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

79570-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe