CID 454843

N^6,n^6-dibenzoyl-5'-deoxy-5'-iodo-2',3'-o-isopropylideneadenosine

Structural Information

Molecular Formula
C27H24IN5O5
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C3N=CN=C4N(C(=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6)CI)C
InChI
InChI=1S/C27H24IN5O5/c1-27(2)37-20-18(13-28)36-26(21(20)38-27)32-15-31-19-22(32)29-14-30-23(19)33(24(34)16-9-5-3-6-10-16)25(35)17-11-7-4-8-12-17/h3-12,14-15,18,20-21,26H,13H2,1-2H3/t18-,20-,21-,26-/m1/s1
InChIKey
RAVORLJIOXCPNG-NWOYTWEOSA-N
Compound name
N-[9-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.0822 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.08948 216.2
[M+Na]+ 648.07142 216.5
[M-H]- 624.07492 222.4
[M+NH4]+ 643.11602 217.3
[M+K]+ 664.04536 221.6
[M+H-H2O]+ 608.07946 203.8
[M+HCOO]- 670.08040 225.3
[M+CH3COO]- 684.09605 220.5
[M+Na-2H]- 646.05687 202.6
[M]+ 625.08165 219.3
[M]- 625.08275 219.3
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.