CID 16727963

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

Structural Information

Molecular Formula
C27H30N6O4
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C27H30N6O4/c1-17(2)22(27(35)37-4)32-26(34)21(14-18-8-6-5-7-9-18)31-24-23-25(29-15-28-24)33(16-30-23)19-10-12-20(36-3)13-11-19/h5-13,15-17,21-22H,14H2,1-4H3,(H,32,34)(H,28,29,31)/t21-,22-/m0/s1
InChIKey
BGEFFEUFXSAYDU-VXKWHMMOSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.23285 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.24013 218.3
[M+Na]+ 525.22207 221.2
[M-H]- 501.22557 224.1
[M+NH4]+ 520.26667 220.5
[M+K]+ 541.19601 217.4
[M+H-H2O]+ 485.23011 205.7
[M+HCOO]- 547.23105 234.1
[M+CH3COO]- 561.24670 247.6
[M+Na-2H]- 523.20752 218.4
[M]+ 502.23230 222.8
[M]- 502.23340 222.8
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.