CID 164889289

V2-cadpr

Structural Information

Molecular Formula
C15H21N5O13P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)O[C@@H]3[C@@H](COP(=O)(OP(=O)(O1)O)O)O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C15H21N5O13P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)11-6(30-14)2-29-35(26,27)33-34(24,25)28-1-5-8(21)9(22)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
NDSLKXAJVDJCEG-ZQSHOCFMSA-N
Compound name
(1S,3S,4R,5R,7R,15R,16S,17R)-5-(6-aminopurin-9-yl)-10,12-dihydroxy-10,12-dioxo-2,6,9,11,13,18-hexaoxa-10lambda5,12lambda5-diphosphatricyclo[13.2.1.03,7]octadecane-4,16,17-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 201.0
[M+Na]+ 564.05032 201.7
[M-H]- 540.05382 194.1
[M+NH4]+ 559.09492 200.0
[M+K]+ 580.02426 204.5
[M+H-H2O]+ 524.05836 192.7
[M+HCOO]- 586.05930 202.4
[M+CH3COO]- 600.07495 207.1
[M+Na-2H]- 562.03577 198.5
[M]+ 541.06055 195.1
[M]- 541.06165 195.1
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.