PubChemLite - North-methanocarba-2'-deoxyadenosine triphosphate (C12H18N5O11P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]2C[C@]2([C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)7-1-8(18)12(2-6(7)12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7+,8+,12+/m1/s1

InChIKey

ZDQTYRSOYYLILG-VXDIOVFMSA-N

Compound name

[[(1R,2S,4S,5S)-4-(6-aminopurin-9-yl)-2-hydroxy-1-bicyclo[3.1.0]hexanyl]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]+	502.02886	180.3
[M+Na]+	524.01080	189.4
[M-H]-	500.01430	175.7
[M+NH4]+	519.05540	181.1
[M+K]+	539.98474	182.1
[M+H-H2O]+	484.01884	162.5
[M+HCOO]-	546.01978	184.2
[M+CH3COO]-	560.03543	230.4
[M+Na-2H]-	521.99625	174.1
[M]+	501.02103	172.8
[M]-	501.02213	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.02886

180.3

[M+Na]+

524.01080

189.4

[M-H]-

500.01430

175.7

[M+NH4]+

519.05540

181.1

[M+K]+

539.98474

182.1

[M+H-H2O]+

484.01884

162.5

[M+HCOO]-

546.01978

184.2

[M+CH3COO]-

560.03543

230.4

[M+Na-2H]-

521.99625

174.1

[M]+

501.02103

172.8

[M]-

501.02213

172.8

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

North-methanocarba-2'-deoxyadenosine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe