CID 122178085

Ds-437

Structural Information

Molecular Formula
C15H23N7O4S
SMILES
CCNC(=O)NCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C15H23N7O4S/c1-2-17-15(25)18-3-4-27-5-8-10(23)11(24)14(26-8)22-7-21-9-12(16)19-6-20-13(9)22/h6-8,10-11,14,23-24H,2-5H2,1H3,(H2,16,19,20)(H2,17,18,25)/t8-,10-,11-,14-/m1/s1
InChIKey
CACMCLIHCDTJHL-IDTAVKCVSA-N
Compound name
1-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.15323 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16051 190.7
[M+Na]+ 420.14245 196.7
[M+NH4]+ 415.18705 193.4
[M+K]+ 436.11639 196.8
[M-H]- 396.14595 191.6
[M+Na-2H]- 418.12790 190.4
[M]+ 397.15268 191.4
[M]- 397.15378 191.4
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

No patent data available for this compound.