PubChemLite - Ganciclovir elaidic acid (C27H45N5O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C27H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)36-19-22(18-33)37-21-32-20-29-24-25(32)30-27(28)31-26(24)35/h9-10,20,22,33H,2-8,11-19,21H2,1H3,(H3,28,30,31,35)/b10-9+

InChIKey

NJTXNNYOZVLLHA-MDZDMXLPSA-N

Compound name

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (E)-octadec-9-enoate

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]+	520.34932	230.1
[M+Na]+	542.33126	231.9
[M-H]-	518.33476	224.6
[M+NH4]+	537.37586	231.7
[M+K]+	558.30520	225.4
[M+H-H2O]+	502.33930	218.7
[M+HCOO]-	564.34024	242.1
[M+CH3COO]-	578.35589	243.9
[M+Na-2H]-	540.31671	225.7
[M]+	519.34149	238.3
[M]-	519.34259	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.34932

230.1

[M+Na]+

542.33126

231.9

[M-H]-

518.33476

224.6

[M+NH4]+

537.37586

231.7

[M+K]+

558.30520

225.4

[M+H-H2O]+

502.33930

218.7

[M+HCOO]-

564.34024

242.1

[M+CH3COO]-

578.35589

243.9

[M+Na-2H]-

540.31671

225.7

[M]+

519.34149

238.3

[M]-

519.34259

238.3

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

Ganciclovir elaidic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe