PubChemLite - Valomaciclovir stearate (C33H58N6O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@H](C(C)C)N)CN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1

InChIKey

ACBSZTQIFTYFGH-IAPPQJPRSA-N

Compound name

[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadecanoate

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]+	619.45418	257.7
[M+Na]+	641.43612	255.5
[M-H]-	617.43962	252.7
[M+NH4]+	636.48072	255.2
[M+K]+	657.41006	250.8
[M+H-H2O]+	601.44416	245.9
[M+HCOO]-	663.44510	266.9
[M+CH3COO]-	677.46075	270.1
[M+Na-2H]-	639.42157	248.0
[M]+	618.44635	266.3
[M]-	618.44745	266.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.45418

257.7

[M+Na]+

641.43612

255.5

[M-H]-

617.43962

252.7

[M+NH4]+

636.48072

255.2

[M+K]+

657.41006

250.8

[M+H-H2O]+

601.44416

245.9

[M+HCOO]-

663.44510

266.9

[M+CH3COO]-

677.46075

270.1

[M+Na-2H]-

639.42157

248.0

[M]+

618.44635

266.3

[M]-

618.44745

266.3

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

Valomaciclovir stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe