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 198.8
[M+Na]+ 564.05032 199.4
[M-H]- 540.05382 191.7
[M+NH4]+ 559.09492 197.7
[M+K]+ 580.02426 202.3
[M+H-H2O]+ 524.05836 190.6
[M+HCOO]- 586.05930 200.2
[M+CH3COO]- 600.07495 204.9
[M+Na-2H]- 562.03577 196.0
[M]+ 541.06055 192.9
[M]- 541.06165 192.9
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.