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

3
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

patents stripe