PubChemLite - 27552-98-3 (C18H25N6O12P)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)CO)O)O

InChI

InChI=1S/C18H25N6O12P/c19-9-1-3-23(17(29)21-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-25)34-16(13(14)28)24-4-2-10(20)22-18(24)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H2,19,21,29)(H2,20,22,30)

InChIKey

PTLMIIUMLITBQT-UHFFFAOYSA-N

Compound name

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)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]+	549.13411	217.3
[M+Na]+	571.11605	220.3
[M-H]-	547.11955	209.8
[M+NH4]+	566.16065	216.8
[M+K]+	587.08999	220.1
[M+H-H2O]+	531.12409	203.6
[M+HCOO]-	593.12503	218.9
[M+CH3COO]-	607.14068	223.3
[M+Na-2H]-	569.10150	220.5
[M]+	548.12628	218.6
[M]-	548.12738	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.13411

217.3

[M+Na]+

571.11605

220.3

[M-H]-

547.11955

209.8

[M+NH4]+

566.16065

216.8

[M+K]+

587.08999

220.1

[M+H-H2O]+

531.12409

203.6

[M+HCOO]-

593.12503

218.9

[M+CH3COO]-

607.14068

223.3

[M+Na-2H]-

569.10150

220.5

[M]+

548.12628

218.6

[M]-

548.12738

218.6

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

27552-98-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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