PubChemLite - 3'-shddgtp (C10H16N5O12P3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-5(31)4(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,31H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t4-,5+,6-/m1/s1

InChIKey

ANPKDAOHZSAQQR-NGJCXOISSA-N

Compound name

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-sulfanyloxolan-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]+	523.98018	201.0
[M+Na]+	545.96212	208.4
[M-H]-	521.96562	196.3
[M+NH4]+	541.00672	201.7
[M+K]+	561.93606	203.1
[M+H-H2O]+	505.97016	187.3
[M+HCOO]-	567.97110	204.3
[M+CH3COO]-	581.98675	231.2
[M+Na-2H]-	543.94757	193.3
[M]+	522.97235	196.4
[M]-	522.97345	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.98018

201.0

[M+Na]+

545.96212

208.4

[M-H]-

521.96562

196.3

[M+NH4]+

541.00672

201.7

[M+K]+

561.93606

203.1

[M+H-H2O]+

505.97016

187.3

[M+HCOO]-

567.97110

204.3

[M+CH3COO]-

581.98675

231.2

[M+Na-2H]-

543.94757

193.3

[M]+

522.97235

196.4

[M]-

522.97345

196.4

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

3'-shddgtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe