CID 135433609

Omaciclovir

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₃

SMILES

C1=NC2=C(N1C[C@@H](CCO)CO)N=C(NC2=O)N

InChI

InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)3-6(4-17)1-2-16/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/t6-/m1/s1

InChIKey

SCBFBAWJWLXVHS-ZCFIWIBFSA-N

Compound name

2-amino-9-[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 220
Patents: 253.1175 Da
Monoisotopic Mass: -1.9
XlogP (predicted)

Profile

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]+	254.124776	155.8
[M+Na]+	276.106718	165.3
[M-H]-	252.110224	151.8
[M+NH4]+	271.151323	168.1
[M+K]+	292.080658	160.4
[M+H-H2O]+	236.114760	147.8
[M+HCOO]-	298.115701	172.4
[M+CH3COO]-	312.131351	190.0
[M+Na-2H]-	274.092166	159.8
[M]+	253.11695142	156.0
[M]-	253.11804858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe