PubChemLite - [[[[(1s,4r)-4-(2-amino-6-oxo-1h-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid (C12H16F2N5O10P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C12H16F2N5O10P3/c13-12(14,31(23,24)25)32(26,27)29-30(21,22)5-28-7-2-1-6(3-7)19-4-16-8-9(19)17-11(15)18-10(8)20/h1-2,4,6-7H,3,5H2,(H,21,22)(H,26,27)(H2,23,24,25)(H3,15,17,18,20)/t6-,7+/m0/s1

InChIKey

KKHRRYOJOJNVLH-NKWVEPMBSA-N

Compound name

[[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

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]+	522.01508	201.1
[M+Na]+	543.99702	209.1
[M-H]-	520.00052	196.7
[M+NH4]+	539.04162	201.6
[M+K]+	559.97096	201.7
[M+H-H2O]+	504.00506	189.4
[M+HCOO]-	566.00600	204.3
[M+CH3COO]-	580.02165	231.4
[M+Na-2H]-	541.98247	192.1
[M]+	521.00725	195.0
[M]-	521.00835	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.01508

201.1

[M+Na]+

543.99702

209.1

[M-H]-

520.00052

196.7

[M+NH4]+

539.04162

201.6

[M+K]+

559.97096

201.7

[M+H-H2O]+

504.00506

189.4

[M+HCOO]-

566.00600

204.3

[M+CH3COO]-

580.02165

231.4

[M+Na-2H]-

541.98247

192.1

[M]+

521.00725

195.0

[M]-

521.00835

195.0

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

[[[[(1s,4r)-4-(2-amino-6-oxo-1h-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe