PubChemLite - 9-[4-(difluoromethyldiphosphonyl)oxyphosphonylmethoxy)cyclopent-2-enyl]adenine (C12H16F2N5O9P3)

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=C(N=CN=C32)N

InChI

InChI=1S/C12H16F2N5O9P3/c13-12(14,30(22,23)24)31(25,26)28-29(20,21)6-27-8-2-1-7(3-8)19-5-18-9-10(15)16-4-17-11(9)19/h1-2,4-5,7-8H,3,6H2,(H,20,21)(H,25,26)(H2,15,16,17)(H2,22,23,24)/t7-,8+/m0/s1

InChIKey

QYSNJCSGAITOGQ-JGVFFNPUSA-N

Compound name

[[[[(1S,4R)-4-(6-aminopurin-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]+	506.02018	202.1
[M+Na]+	528.00212	203.6
[M-H]-	504.00562	195.0
[M+NH4]+	523.04672	204.3
[M+K]+	543.97606	205.9
[M+H-H2O]+	488.01016	187.1
[M+HCOO]-	550.01110	223.7
[M+CH3COO]-	564.02675	230.1
[M+Na-2H]-	525.98757	205.6
[M]+	505.01235	200.1
[M]-	505.01345	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.02018

202.1

[M+Na]+

528.00212

203.6

[M-H]-

504.00562

195.0

[M+NH4]+

523.04672

204.3

[M+K]+

543.97606

205.9

[M+H-H2O]+

488.01016

187.1

[M+HCOO]-

550.01110

223.7

[M+CH3COO]-

564.02675

230.1

[M+Na-2H]-

525.98757

205.6

[M]+

505.01235

200.1

[M]-

505.01345

200.1

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

9-[4-(difluoromethyldiphosphonyl)oxyphosphonylmethoxy)cyclopent-2-enyl]adenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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