CID 11948288

1,3-dnax

Structural Information

Molecular Formula
C20H28N4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34C[C@@H]5C[C@H](C3)CC4C5
InChI
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14?,20?
InChIKey
PJBFVWGQFLYWCB-QUYAXPHCSA-N
Compound name
1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

132
References

915
Patents

356.22122 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.22850 180.1
[M+Na]+ 379.21044 187.7
[M-H]- 355.21394 177.3
[M+NH4]+ 374.25504 200.6
[M+K]+ 395.18438 181.6
[M+H-H2O]+ 339.21848 172.5
[M+HCOO]- 401.21942 187.5
[M+CH3COO]- 415.23507 188.2
[M+Na-2H]- 377.19589 181.2
[M]+ 356.22067 187.1
[M]- 356.22177 187.1
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

patents stripe