PubChemLite - Schembl4271752 (C22H34N5O9P)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OCOP(=O)(COC1(CC1)CN2C=NC3=C2N=C(NC3=O)N)OCOC(=O)C(C)(C)C

InChI

InChI=1S/C22H34N5O9P/c1-20(2,3)17(29)32-11-35-37(31,36-12-33-18(30)21(4,5)6)13-34-22(7-8-22)9-27-10-24-14-15(27)25-19(23)26-16(14)28/h10H,7-9,11-13H2,1-6H3,(H3,23,25,26,28)

InChIKey

IQFVBEFIAJGERK-UHFFFAOYSA-N

Compound name

[[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

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]+	544.21668	233.7
[M+Na]+	566.19862	238.9
[M-H]-	542.20212	234.1
[M+NH4]+	561.24322	232.8
[M+K]+	582.17256	237.0
[M+H-H2O]+	526.20666	225.6
[M+HCOO]-	588.20760	248.9
[M+CH3COO]-	602.22325	245.2
[M+Na-2H]-	564.18407	236.1
[M]+	543.20885	246.4
[M]-	543.20995	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.21668

233.7

[M+Na]+

566.19862

238.9

[M-H]-

542.20212

234.1

[M+NH4]+

561.24322

232.8

[M+K]+

582.17256

237.0

[M+H-H2O]+

526.20666

225.6

[M+HCOO]-

588.20760

248.9

[M+CH3COO]-

602.22325

245.2

[M+Na-2H]-

564.18407

236.1

[M]+

543.20885

246.4

[M]-

543.20995

246.4

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

Schembl4271752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe