PubChemLite - 5'-nh2-a(2',5'-)a(2'.5'-)a (C30H38N16O15P2)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)CN)O)O)O)O)N

InChI

InChI=1S/C30H38N16O15P2/c31-1-10-17(48)20(29(57-10)45-8-42-14-23(33)36-5-39-26(14)45)60-63(53,54)56-3-12-18(49)21(30(59-12)46-9-43-15-24(34)37-6-40-27(15)46)61-62(51,52)55-2-11-16(47)19(50)28(58-11)44-7-41-13-22(32)35-4-38-25(13)44/h4-12,16-21,28-30,47-50H,1-3,31H2,(H,51,52)(H,53,54)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)

InChIKey

YYSGDQCWPXNAHY-UHFFFAOYSA-N

Compound name

[5-(aminomethyl)-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-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]+	925.22508	244.7
[M+Na]+	947.20702	251.4
[M-H]-	923.21052	233.9
[M+NH4]+	942.25162	244.5
[M+K]+	963.18096	255.2
[M+H-H2O]+	907.21506	232.9
[M+HCOO]-	969.21600	245.4
[M+CH3COO]-	983.23165	248.3
[M+Na-2H]-	945.19247	226.2
[M]+	924.21725	251.7
[M]-	924.21835	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

925.22508

244.7

[M+Na]+

947.20702

251.4

[M-H]-

923.21052

233.9

[M+NH4]+

942.25162

244.5

[M+K]+

963.18096

255.2

[M+H-H2O]+

907.21506

232.9

[M+HCOO]-

969.21600

245.4

[M+CH3COO]-

983.23165

248.3

[M+Na-2H]-

945.19247

226.2

[M]+

924.21725

251.7

[M]-

924.21835

251.7

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

5'-nh2-a(2',5'-)a(2'.5'-)a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe