CID 3013645

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

Structural Information

Molecular Formula
C34H56N14O6
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)OCCCCCCNC5=NC=NC6=C5NC=N6)O)N
InChI
InChI=1S/C34H56N14O6/c35-14-21-28(51-11-7-3-1-5-9-39-30-23-32(43-15-41-23)47-17-45-30)26(50)22(38)34(53-21)54-27-20(37)13-19(36)25(49)29(27)52-12-8-4-2-6-10-40-31-24-33(44-16-42-24)48-18-46-31/h15-22,25-29,34,49-50H,1-14,35-38H2,(H2,39,41,43,45,47)(H2,40,42,44,46,48)/t19-,20+,21-,22-,25+,26-,27-,28-,29-,34-/m1/s1
InChIKey
QBNTYPIUPLCOOX-QCWQVPPMSA-N
Compound name
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-[6-(7H-purin-6-ylamino)hexoxy]cyclohexyl]oxy-3-[6-(7H-purin-6-ylamino)hexoxy]oxan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.45074 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.45802 253.1
[M+Na]+ 779.43996 255.8
[M-H]- 755.44346 237.4
[M+NH4]+ 774.48456 251.0
[M+K]+ 795.41390 255.6
[M+H-H2O]+ 739.44800 234.5
[M+HCOO]- 801.44894 251.9
[M+CH3COO]- 815.46459 255.1
[M+Na-2H]- 777.42541 257.2
[M]+ 756.45019 268.3
[M]- 756.45129 268.3
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.