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 250.7
[M+Na]+ 743.31952 251.7
[M-H]- 719.32302 240.9
[M+NH4]+ 738.36412 249.3
[M+K]+ 759.29346 244.5
[M+H-H2O]+ 703.32756 228.8
[M+HCOO]- 765.32850 250.2
[M+CH3COO]- 779.34415 253.4
[M+Na-2H]- 741.30497 250.8
[M]+ 720.32975 274.3
[M]- 720.33085 274.3
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.