CID 135434186

T*g

Structural Information

Molecular Formula
C22H28N8O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CC(=O)NC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O
InChI
InChI=1S/C22H28N8O8/c1-9-6-29(22(36)28-19(9)34)15-3-10(13(7-31)38-15)2-14(33)24-5-12-11(32)4-16(37-12)30-8-25-17-18(30)26-21(23)27-20(17)35/h6,8,10-13,15-16,31-32H,2-5,7H2,1H3,(H,24,33)(H,28,34,36)(H3,23,26,27,35)/t10-,11-,12+,13+,15+,16+/m0/s1
InChIKey
DMVZEWPCYHVELH-SWTKMSQOSA-N
Compound name
N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.203 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.21028 212.4
[M+Na]+ 555.19222 215.9
[M-H]- 531.19572 202.9
[M+NH4]+ 550.23682 212.0
[M+K]+ 571.16616 217.0
[M+H-H2O]+ 515.20026 197.6
[M+HCOO]- 577.20120 214.0
[M+CH3COO]- 591.21685 218.3
[M+Na-2H]- 553.17767 210.5
[M]+ 532.20245 222.1
[M]- 532.20355 222.1
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.