CID 169447634

1401661-96-8

Structural Information

Molecular Formula
C29H44N12O10
SMILES
CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)NCNC3=NC4=C(C(=O)N3)N=CN4COC(CO)COC(=O)[C@H](C(C)C)N)N
InChI
InChI=1S/C29H44N12O10/c1-14(2)18(30)26(46)48-7-16(5-42)50-12-40-10-34-20-22(40)36-28(38-24(20)44)32-9-33-29-37-23-21(25(45)39-29)35-11-41(23)13-51-17(6-43)8-49-27(47)19(31)15(3)4/h10-11,14-19,42-43H,5-9,12-13,30-31H2,1-4H3,(H2,32,36,38,44)(H2,33,37,39,45)/t16?,17?,18-,19-/m0/s1
InChIKey
DIHCHOAFMJSQHS-BTRQGYIVSA-N
Compound name
[2-[[2-[[[9-[[1-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxypropan-2-yl]oxymethyl]-6-oxo-1H-purin-2-yl]amino]methylamino]-6-oxo-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.3303 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.33758 254.8
[M+Na]+ 743.31952 263.6
[M+NH4]+ 738.36412 260.9
[M+K]+ 759.29346 257.4
[M-H]- 719.32302 255.9
[M+Na-2H]- 741.30497 263.6
[M]+ 720.32975 259.4
[M]- 720.33085 259.4
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.