CID 6320412

Methyl (3r)-3-(2-amino-6-chloro-purin-9-yl)-3-(2-hydroxyethylsulfanyl)propanoate

Structural Information

Molecular Formula
C11H14ClN5O3S
SMILES
COC(=O)C[C@H](N1C=NC2=C1N=C(N=C2Cl)N)SCCO
InChI
InChI=1S/C11H14ClN5O3S/c1-20-7(19)4-6(21-3-2-18)17-5-14-8-9(12)15-11(13)16-10(8)17/h5-6,18H,2-4H2,1H3,(H2,13,15,16)/t6-/m1/s1
InChIKey
VQSAQQHFFFHBPV-ZCFIWIBFSA-N
Compound name
methyl (3R)-3-(2-amino-6-chloropurin-9-yl)-3-(2-hydroxyethylsulfanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0506 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.05788 168.8
[M+Na]+ 354.03982 179.3
[M-H]- 330.04332 167.6
[M+NH4]+ 349.08442 181.0
[M+K]+ 370.01376 174.3
[M+H-H2O]+ 314.04786 161.8
[M+HCOO]- 376.04880 177.6
[M+CH3COO]- 390.06445 204.7
[M+Na-2H]- 352.02527 169.5
[M]+ 331.05005 176.4
[M]- 331.05115 176.4
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.