PubChemLite - N-[(phenylmethoxy)carbonyl]-l-valine 2-[(2-amino-1,6-dihydro-6-oxo-9h-purin-9-yl)methoxy]ethyl ester (C21H26N6O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1

InChIKey

ZQSUAJRZJTUOEA-HNNXBMFYSA-N

Compound name

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

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]+	459.19866	203.7
[M+Na]+	481.18060	208.0
[M-H]-	457.18410	205.1
[M+NH4]+	476.22520	207.4
[M+K]+	497.15454	205.2
[M+H-H2O]+	441.18864	192.7
[M+HCOO]-	503.18958	219.9
[M+CH3COO]-	517.20523	234.3
[M+Na-2H]-	479.16605	204.3
[M]+	458.19083	208.7
[M]-	458.19193	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.19866

203.7

[M+Na]+

481.18060

208.0

[M-H]-

457.18410

205.1

[M+NH4]+

476.22520

207.4

[M+K]+

497.15454

205.2

[M+H-H2O]+

441.18864

192.7

[M+HCOO]-

503.18958

219.9

[M+CH3COO]-

517.20523

234.3

[M+Na-2H]-

479.16605

204.3

[M]+

458.19083

208.7

[M]-

458.19193

208.7

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

N-[(phenylmethoxy)carbonyl]-l-valine 2-[(2-amino-1,6-dihydro-6-oxo-9h-purin-9-yl)methoxy]ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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