5'-pcta-3' (C29H39N10O19P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C(N=CN=C76)N)O

InChI

InChI=1S/C29H39N10O19P3/c1-13-7-38(29(43)36-27(13)41)23-6-16(58-60(47,48)52-8-17-14(40)4-21(54-17)39-12-34-24-25(31)32-11-33-26(24)39)19(56-23)10-53-61(49,50)57-15-5-22(37-3-2-20(30)35-28(37)42)55-18(15)9-51-59(44,45)46/h2-3,7,11-12,14-19,21-23,40H,4-6,8-10H2,1H3,(H,47,48)(H,49,50)(H2,30,35,42)(H2,31,32,33)(H,36,41,43)(H2,44,45,46)

InChIKey

WUQMTCAKOOYTPM-UHFFFAOYSA-N

Compound name

[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 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]+	925.167876	252.5
[M+Na]+	947.149818	258.1
[M-H]-	923.153324	247.5
[M+NH4]+	942.194423	252.6
[M+K]+	963.123758	256.9
[M+H-H2O]+	907.157860	240.4
[M+HCOO]-	969.158801	253.8
[M+CH3COO]-	983.174451	256.9
[M+Na-2H]-	945.135266	240.5
[M]+	924.16005142	249.9
[M]-	924.16114858	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

925.167876

252.5

[M+Na]+

947.149818

258.1

[M-H]-

923.153324

247.5

[M+NH4]+

942.194423

252.6

[M+K]+

963.123758

256.9

[M+H-H2O]+

907.157860

240.4

[M+HCOO]-

969.158801

253.8

[M+CH3COO]-

983.174451

256.9

[M+Na-2H]-

945.135266

240.5

[M]+

924.16005142

249.9

[M]-

924.16114858

249.9

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

5'-pcta-3'

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe