CID 15817266

Nsc692658

Structural Information

Molecular Formula
C21H19N5O3
SMILES
COC1=CC=C(C=C1)N2C=NC3=C(N=CN=C32)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C21H19N5O3/c1-29-16-9-7-15(8-10-16)26-13-24-18-19(22-12-23-20(18)26)25-17(21(27)28)11-14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3,(H,27,28)(H,22,23,25)/t17-/m0/s1
InChIKey
MYLIUJIJXACQLQ-KRWDZBQOSA-N
Compound name
(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1488 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.15608 189.7
[M+Na]+ 412.13802 196.9
[M-H]- 388.14152 194.6
[M+NH4]+ 407.18262 196.5
[M+K]+ 428.11196 190.9
[M+H-H2O]+ 372.14606 177.8
[M+HCOO]- 434.14700 207.6
[M+CH3COO]- 448.16265 198.2
[M+Na-2H]- 410.12347 194.0
[M]+ 389.14825 192.3
[M]- 389.14935 192.3
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.