CID 135446841

Acyclovir elaidate

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C26H43N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)35-19-18-34-21-31-20-28-23-24(31)29-26(27)30-25(23)33/h9-10,20H,2-8,11-19,21H2,1H3,(H3,27,29,30,33)/b10-9+

InChIKey

FYGPTZLPOPGMKF-MDZDMXLPSA-N

Compound name

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (E)-octadec-9-enoate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 31
Patents: 489.3315 Da
Monoisotopic Mass: 6.1
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]+	490.33878	224.0
[M+Na]+	512.32072	227.3
[M-H]-	488.32422	219.8
[M+NH4]+	507.36532	227.7
[M+K]+	528.29466	220.3
[M+H-H2O]+	472.32876	212.3
[M+HCOO]-	534.32970	238.6
[M+CH3COO]-	548.34535	240.4
[M+Na-2H]-	510.30617	221.2
[M]+	489.33095	232.9
[M]-	489.33205	232.9

Literature stripe

Patent stripe