PubChemLite - 2'-deoxyguanosine-5'-o-(1-thiotriphosphate) (C10H16N5O12P3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30?/m0/s1

InChIKey

IOCRYHATDKHWPM-UMURPWKOSA-N

Compound name

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 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	201.4
[M+Na]+	545.96212	208.6
[M-H]-	521.96562	196.5
[M+NH4]+	541.00672	202.0
[M+K]+	561.93606	203.9
[M+H-H2O]+	505.97016	187.6
[M+HCOO]-	567.97110	204.6
[M+CH3COO]-	581.98675	229.7
[M+Na-2H]-	543.94757	193.7
[M]+	522.97235	196.6
[M]-	522.97345	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.98018

201.4

[M+Na]+

545.96212

208.6

[M-H]-

521.96562

196.5

[M+NH4]+

541.00672

202.0

[M+K]+

561.93606

203.9

[M+H-H2O]+

505.97016

187.6

[M+HCOO]-

567.97110

204.6

[M+CH3COO]-

581.98675

229.7

[M+Na-2H]-

543.94757

193.7

[M]+

522.97235

196.6

[M]-

522.97345

196.6

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

2'-deoxyguanosine-5'-o-(1-thiotriphosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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