CID 493982

Nsc 55467

Structural Information

Molecular Formula
C22H22N4O4S
SMILES
CC1=C(C2=CC=CC=C2C=C1)CSC3=NC=NC4=C3N=CN4[C@@H]5[C@H]([C@H]([C@@H](O5)CO)O)O
InChI
InChI=1S/C22H22N4O4S/c1-12-6-7-13-4-2-3-5-14(13)15(12)9-31-21-17-20(23-10-24-21)26(11-25-17)22-19(29)18(28)16(8-27)30-22/h2-7,10-11,16,18-19,22,27-29H,8-9H2,1H3/t16-,18-,19-,22-/m0/s1
InChIKey
NSYRTUCJWAVRER-FUOQNJDISA-N
Compound name
(2S,3R,4S,5S)-2-(hydroxymethyl)-5-[6-[(2-methylnaphthalen-1-yl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.13617 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14345 201.5
[M+Na]+ 461.12539 212.3
[M-H]- 437.12889 206.9
[M+NH4]+ 456.16999 209.3
[M+K]+ 477.09933 206.1
[M+H-H2O]+ 421.13343 194.2
[M+HCOO]- 483.13437 210.0
[M+CH3COO]- 497.15002 209.9
[M+Na-2H]- 459.11084 199.0
[M]+ 438.13562 207.2
[M]- 438.13672 207.2
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.