CID 165180707

V-cadpr

Structural Information

Molecular Formula
C15H21N5O13P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O
InChI
InChI=1S/C15H21N5O13P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11-9(22)6(30-14)2-29-35(26,27)33-34(24,25)28-1-5-8(21)10(23)15(31-5)32-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
InChIKey
FWMYLCHFFTZWAN-ZQSHOCFMSA-N
Compound name
(1S,3R,4R,6R,14R,15S,16R,18R)-4-(6-aminopurin-9-yl)-9,11-dihydroxy-9,11-dioxo-2,5,8,10,12,17-hexaoxa-9lambda5,11lambda5-diphosphatricyclo[12.2.1.13,6]octadecane-15,16,18-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

541.0611 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.06838 214.6
[M+Na]+ 564.05032 216.9
[M+NH4]+ 559.09492 214.4
[M+K]+ 580.02426 221.7
[M-H]- 540.05382 208.2
[M+Na-2H]- 562.03577 212.7
[M]+ 541.06055 212.3
[M]- 541.06165 212.3
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

No patent data available for this compound.