CID 135434188

T*t

Structural Information

Molecular Formula
C22H27N11O7
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)CC(=O)NC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O
InChI
InChI=1S/C22H27N11O7/c23-21-28-17-15(19(37)30-21)26-6-32(17)13-2-8(11(5-34)40-13)1-12(36)25-4-10-9(35)3-14(39-10)33-7-27-16-18(33)29-22(24)31-20(16)38/h6-11,13-14,34-35H,1-5H2,(H,25,36)(H3,23,28,30,37)(H3,24,29,31,38)/t8-,9-,10+,11+,13+,14+/m0/s1
InChIKey
WSPIVIZOXZOJAN-WKSZEZMPSA-N
Compound name
2-[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]-N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.2095 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.21678 211.2
[M+Na]+ 580.19872 215.1
[M-H]- 556.20222 199.6
[M+NH4]+ 575.24332 210.6
[M+K]+ 596.17266 219.2
[M+H-H2O]+ 540.20676 196.1
[M+HCOO]- 602.20770 212.4
[M+CH3COO]- 616.22335 216.5
[M+Na-2H]- 578.18417 202.8
[M]+ 557.20895 223.5
[M]- 557.21005 223.5
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.