CID 482768

Schembl9386473

Structural Information

Molecular Formula
C14H19N5O3S
SMILES
C1CC1COC2=NC(=NC3=C2N=CN3[C@H]4C[C@@H]([C@H](S4)CO)O)N
InChI
InChI=1S/C14H19N5O3S/c15-14-17-12-11(13(18-14)22-5-7-1-2-7)16-6-19(12)10-3-8(21)9(4-20)23-10/h6-10,20-21H,1-5H2,(H2,15,17,18)/t8-,9+,10+/m0/s1
InChIKey
NVPMZVUNJLJNNH-IVZWLZJFSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-(cyclopropylmethoxy)purin-9-yl]-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

337.12085 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12813 175.0
[M+Na]+ 360.11007 186.4
[M-H]- 336.11357 179.3
[M+NH4]+ 355.15467 182.8
[M+K]+ 376.08401 178.7
[M+H-H2O]+ 320.11811 168.6
[M+HCOO]- 382.11905 188.0
[M+CH3COO]- 396.13470 184.5
[M+Na-2H]- 358.09552 172.9
[M]+ 337.12030 179.9
[M]- 337.12140 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe