7292-42-4 (C11H18N5O12P3)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N

InChI

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

InChIKey

CAWZRIXWFRFUQB-IOSLPCCCSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic 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]+	506.023756	198.0
[M+Na]+	528.005698	203.2
[M-H]-	504.009204	192.4
[M+NH4]+	523.050303	197.6
[M+K]+	543.979638	199.7
[M+H-H2O]+	488.013740	183.2
[M+HCOO]-	550.014681	200.3
[M+CH3COO]-	564.030331	229.9
[M+Na-2H]-	525.991146	190.5
[M]+	505.01593142	188.7
[M]-	505.01702858	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.023756

198.0

[M+Na]+

528.005698

203.2

[M-H]-

504.009204

192.4

[M+NH4]+

523.050303

197.6

[M+K]+

543.979638

199.7

[M+H-H2O]+

488.013740

183.2

[M+HCOO]-

550.014681

200.3

[M+CH3COO]-

564.030331

229.9

[M+Na-2H]-

525.991146

190.5

[M]+

505.01593142

188.7

[M]-

505.01702858

188.7

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

7292-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe