PubChemLite - C-oxt-gtp (C11H18N5O12P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]1N2C=NC3=C2N=C(NC3=O)N)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-1-5(6(7)2-17)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-7,17H,1-3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6-,7-/m1/s1

InChIKey

BFEIQVQVBMEJGH-FSDSQADBSA-N

Compound name

[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]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]+	506.02376	204.3
[M+Na]+	528.00570	209.6
[M-H]-	504.00920	198.0
[M+NH4]+	523.05030	203.4
[M+K]+	543.97964	200.8
[M+H-H2O]+	488.01374	187.5
[M+HCOO]-	550.01468	206.1
[M+CH3COO]-	564.03033	231.9
[M+Na-2H]-	525.99115	198.7
[M]+	505.01593	195.0
[M]-	505.01703	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.02376

204.3

[M+Na]+

528.00570

209.6

[M-H]-

504.00920

198.0

[M+NH4]+

523.05030

203.4

[M+K]+

543.97964

200.8

[M+H-H2O]+

488.01374

187.5

[M+HCOO]-

550.01468

206.1

[M+CH3COO]-

564.03033

231.9

[M+Na-2H]-

525.99115

198.7

[M]+

505.01593

195.0

[M]-

505.01703

195.0

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

C-oxt-gtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe