PubChemLite - 60777-99-3 (C12H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C12H16N5O13P3/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)

InChIKey

BKQZGVPRPNNNDW-UHFFFAOYSA-N

Compound name

[(3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-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]+	532.00298	199.5
[M+Na]+	553.98492	205.8
[M-H]-	529.98842	193.8
[M+NH4]+	549.02952	199.2
[M+K]+	569.95886	202.9
[M+H-H2O]+	513.99296	184.6
[M+HCOO]-	575.99390	201.9
[M+CH3COO]-	590.00955	230.4
[M+Na-2H]-	551.97037	182.3
[M]+	530.99515	189.2
[M]-	530.99625	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.00298

199.5

[M+Na]+

553.98492

205.8

[M-H]-

529.98842

193.8

[M+NH4]+

549.02952

199.2

[M+K]+

569.95886

202.9

[M+H-H2O]+

513.99296

184.6

[M+HCOO]-

575.99390

201.9

[M+CH3COO]-

590.00955

230.4

[M+Na-2H]-

551.97037

182.3

[M]+

530.99515

189.2

[M]-

530.99625

189.2

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

60777-99-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe