CID 49862760

Chembl1209812

Structural Information

Molecular Formula
C33H45N6O9P
SMILES
CC[C@H](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/c1-8-19(2)24(29(41)45-17-32(3,4)5)38-49(43,48-22-15-11-13-20-12-9-10-14-21(20)22)46-16-23-26(40)33(6,42)30(47-23)39-18-35-25-27(39)36-31(34)37-28(25)44-7/h9-15,18-19,23-24,26,30,40,42H,8,16-17H2,1-7H3,(H,38,43)(H2,34,36,37)/t19-,23+,24-,26+,30+,33+,49?/m0/s1
InChIKey
LKCYBOZFHBCPPE-WFAOGGNUSA-N
Compound name
2,2-dimethylpropyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.