PubChemLite - [hydroxy-[[3-[hydroxy-[hydroxy-[[3-[hydroxy-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (C40H57N8O38P7)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3CC(OC3COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)OP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=C(C(=O)NC6=O)C)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)O

InChI

InChI=1S/C40H57N8O38P7/c1-17-9-45(37(54)41-33(17)50)29-5-21(49)25(77-29)13-74-88(61,62)84-92(69,70)82-23-7-31(47-11-19(3)35(52)43-39(47)56)79-27(23)15-76-90(65,66)86-93(71,72)83-24-8-32(48-12-20(4)36(53)44-40(48)57)80-28(24)16-75-89(63,64)85-91(67,68)81-22-6-30(78-26(22)14-73-87(58,59)60)46-10-18(2)34(51)42-38(46)55/h9-12,21-32,49H,5-8,13-16H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,41,50,54)(H,42,51,55)(H,43,52,56)(H,44,53,57)(H2,58,59,60)

InChIKey

KDFVWFPOIZBGKD-UHFFFAOYSA-N

Compound name

[hydroxy-[[3-[hydroxy-[hydroxy-[[3-[hydroxy-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 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]+	1475.1011	300.0
[M+Na]+	1497.0830	308.3
[M-H]-	1473.0865	309.1
[M+NH4]+	1492.1276	303.1
[M+K]+	1513.0570	300.6
[M+H-H2O]+	1457.0911	295.5
[M+HCOO]-	1519.0920	303.4
[M+CH3COO]-	1533.1077	304.9
[M+Na-2H]-	1495.0685	302.9
[M]+	1474.0933	284.1
[M]-	1474.0943	284.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1475.1011

300.0

[M+Na]+

1497.0830

308.3

[M-H]-

1473.0865

309.1

[M+NH4]+

1492.1276

303.1

[M+K]+

1513.0570

300.6

[M+H-H2O]+

1457.0911

295.5

[M+HCOO]-

1519.0920

303.4

[M+CH3COO]-

1533.1077

304.9

[M+Na-2H]-

1495.0685

302.9

[M]+

1474.0933

284.1

[M]-

1474.0943

284.1

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe