CID 49862759

Chembl1209811

Structural Information

Molecular Formula
C33H45N6O9P
SMILES
CC(C)C[C@@H](C(=O)OCC(C)(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C33H45N6O9P/c1-19(2)15-22(29(41)45-17-32(3,4)5)38-49(43,48-23-14-10-12-20-11-8-9-13-21(20)23)46-16-24-26(40)33(6,42)30(47-24)39-18-35-25-27(39)36-31(34)37-28(25)44-7/h8-14,18-19,22,24,26,30,40,42H,15-17H2,1-7H3,(H,38,43)(H2,34,36,37)/t22-,24+,26+,30+,33+,49?/m0/s1
InChIKey
JQYLYXZSHUCGRW-UGAVYUCASA-N
Compound name
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

700.2986 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.30588 243.2
[M+Na]+ 723.28782 250.8
[M-H]- 699.29132 240.6
[M+NH4]+ 718.33242 245.3
[M+K]+ 739.26176 242.0
[M+H-H2O]+ 683.29586 225.6
[M+HCOO]- 745.29680 246.9
[M+CH3COO]- 759.31245 280.7
[M+Na-2H]- 721.27327 248.1
[M]+ 700.29805 260.5
[M]- 700.29915 260.5
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

patents stripe