CID 49862685

Chembl1209732

Structural Information

Molecular Formula
C31H39N6O9P
SMILES
C[C@@H](C(=O)OC1CCCCC1)NP(=O)(OC[C@@H]2[C@H]([C@@]([C@@H](O2)N3C=NC4=C3N=C(N=C4OC)N)(C)O)O)OC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C31H39N6O9P/c1-18(28(39)44-20-12-5-4-6-13-20)36-47(41,46-22-15-9-11-19-10-7-8-14-21(19)22)43-16-23-25(38)31(2,40)29(45-23)37-17-33-24-26(37)34-30(32)35-27(24)42-3/h7-11,14-15,17-18,20,23,25,29,38,40H,4-6,12-13,16H2,1-3H3,(H,36,41)(H2,32,34,35)/t18-,23+,25+,29+,31+,47?/m0/s1
InChIKey
HOARQLGJBLAIKY-USADTALTSA-N
Compound name
cyclohexyl (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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

670.2516 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.25888 236.5
[M+Na]+ 693.24082 243.0
[M-H]- 669.24432 232.2
[M+NH4]+ 688.28542 238.0
[M+K]+ 709.21476 237.2
[M+H-H2O]+ 653.24886 218.6
[M+HCOO]- 715.24980 239.6
[M+CH3COO]- 729.26545 272.8
[M+Na-2H]- 691.22627 240.7
[M]+ 670.25105 250.9
[M]- 670.25215 250.9
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.