CID 15817264

Nsc692660

Structural Information

Molecular Formula
C17H19N5O3S
SMILES
COC1=CC=C(C=C1)N2C=NC3=C(N=CN=C32)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C17H19N5O3S/c1-25-12-5-3-11(4-6-12)22-10-20-14-15(18-9-19-16(14)22)21-13(17(23)24)7-8-26-2/h3-6,9-10,13H,7-8H2,1-2H3,(H,23,24)(H,18,19,21)/t13-/m0/s1
InChIKey
AUSRVTQSFYFCIT-ZDUSSCGKSA-N
Compound name
(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.12085 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12813 184.3
[M+Na]+ 396.11007 192.9
[M-H]- 372.11357 186.4
[M+NH4]+ 391.15467 193.5
[M+K]+ 412.08401 187.5
[M+H-H2O]+ 356.11811 175.1
[M+HCOO]- 418.11905 197.8
[M+CH3COO]- 432.13470 215.8
[M+Na-2H]- 394.09552 186.1
[M]+ 373.12030 190.8
[M]- 373.12140 190.8
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.