CID 15817261

L-valine, n-[9-(4-methoxyphenyl)-9h-purin-6-yl]-

Structural Information

Molecular Formula
C17H19N5O3
SMILES
CC(C)[C@@H](C(=O)O)NC1=C2C(=NC=N1)N(C=N2)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H19N5O3/c1-10(2)13(17(23)24)21-15-14-16(19-8-18-15)22(9-20-14)11-4-6-12(25-3)7-5-11/h4-10,13H,1-3H3,(H,23,24)(H,18,19,21)/t13-/m0/s1
InChIKey
DZDUSDPVWUASPR-ZDUSSCGKSA-N
Compound name
(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1488 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15608 178.9
[M+Na]+ 364.13802 186.6
[M-H]- 340.14152 181.0
[M+NH4]+ 359.18262 188.4
[M+K]+ 380.11196 182.6
[M+H-H2O]+ 324.14606 168.8
[M+HCOO]- 386.14700 196.1
[M+CH3COO]- 400.16265 213.4
[M+Na-2H]- 362.12347 181.7
[M]+ 341.14825 182.4
[M]- 341.14935 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.