CID 3013644

(1s,2r,3r,4s,6r)-4,6-diamino-3-[(2r,3r,4r,5s,6r)-3-amino-6-(aminomethyl)-4-hydroxy-5-[6-(9h-purin-6-ylamino)hexoxy]tetrahydropyran-2-yl]oxy-cyclohexane-1,2-diol

Structural Information

Molecular Formula
C23H41N9O6
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)OCCCCCCNC3=NC=NC4=C3NC=N4)O)N)O)O)N
InChI
InChI=1S/C23H41N9O6/c24-8-13-20(17(34)14(27)23(37-13)38-19-12(26)7-11(25)16(33)18(19)35)36-6-4-2-1-3-5-28-21-15-22(30-9-29-15)32-10-31-21/h9-14,16-20,23,33-35H,1-8,24-27H2,(H2,28,29,30,31,32)/t11-,12+,13-,14-,16+,17-,18-,19-,20-,23-/m1/s1
InChIKey
WOLZYRIQBIDPOC-QWGVFLIFSA-N
Compound name
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4-hydroxy-5-[6-(7H-purin-6-ylamino)hexoxy]oxan-2-yl]oxycyclohexane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.318 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.32528 224.6
[M+Na]+ 562.30722 226.6
[M-H]- 538.31072 212.3
[M+NH4]+ 557.35182 223.5
[M+K]+ 578.28116 228.1
[M+H-H2O]+ 522.31526 208.5
[M+HCOO]- 584.31620 225.3
[M+CH3COO]- 598.33185 229.4
[M+Na-2H]- 560.29267 239.9
[M]+ 539.31745 236.2
[M]- 539.31855 236.2
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.