CID 135465376

Gcv-val-val-diester

Structural Information

Molecular Formula
C29H49N9O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OCC(COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)OCN1C=NC2=C1N=C(NC2=O)N)N
InChI
InChI=1S/C29H49N9O8/c1-13(2)18(30)24(39)34-20(15(5)6)27(42)44-9-17(46-12-38-11-33-22-23(38)36-29(32)37-26(22)41)10-45-28(43)21(16(7)8)35-25(40)19(31)14(3)4/h11,13-21H,9-10,12,30-31H2,1-8H3,(H,34,39)(H,35,40)(H3,32,36,37,41)/t18-,19-,20-,21-/m0/s1
InChIKey
TWOCAFIKEJZGSN-TUFLPTIASA-N
Compound name
[3-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.3704 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.37768 250.8
[M+Na]+ 674.35962 250.6
[M-H]- 650.36312 249.6
[M+NH4]+ 669.40422 252.1
[M+K]+ 690.33356 243.5
[M+H-H2O]+ 634.36766 229.5
[M+HCOO]- 696.36860 253.0
[M+CH3COO]- 710.38425 286.1
[M+Na-2H]- 672.34507 271.5
[M]+ 651.36985 287.0
[M]- 651.37095 287.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.