CID 6102809

Biotinol-5-amp

Structural Information

Molecular Formula
C20H30N7O8PS
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCCOP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)NC(=O)N2
InChI
InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
InChIKey
KBOGUFFJCBPJEH-SQGSUPJISA-N
Compound name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

559.16144 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.16872 212.3
[M+Na]+ 582.15066 214.1
[M-H]- 558.15416 212.2
[M+NH4]+ 577.19526 213.8
[M+K]+ 598.12460 214.4
[M+H-H2O]+ 542.15870 206.5
[M+HCOO]- 604.15964 218.5
[M+CH3COO]- 618.17529 240.1
[M+Na-2H]- 580.13611 206.5
[M]+ 559.16089 221.3
[M]- 559.16199 221.3
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