CID 9687

Bucladesine

Structural Information

Molecular Formula
C18H24N5O8P
SMILES
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC
InChI
InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1
InChIKey
CJGYSWNGNKCJSB-YVLZZHOMSA-N
Compound name
[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

9879
References

7249
Patents

469.13626 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.14354 204.9
[M+Na]+ 492.12548 212.0
[M+NH4]+ 487.17008 207.2
[M+K]+ 508.09942 214.0
[M-H]- 468.12898 206.2
[M+Na-2H]- 490.11093 202.8
[M]+ 469.13571 205.7
[M]- 469.13681 205.7
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