CID 3073779

1,3-bis(cyclopropylmethyl)-8-(3-noradamantyl)xanthine

Structural Information

Molecular Formula
C22H28N4O2
SMILES
C1CC1CN2C3=C(C(=O)N(C2=O)CC4CC4)NC(=N3)C56CC7CC(C5)CC6C7
InChI
InChI=1S/C22H28N4O2/c27-19-17-18(25(10-12-1-2-12)21(28)26(19)11-13-3-4-13)24-20(23-17)22-8-14-5-15(9-22)7-16(22)6-14/h12-16H,1-11H2,(H,23,24)
InChIKey
LJACMDNJYOLHRX-UHFFFAOYSA-N
Compound name
1,3-bis(cyclopropylmethyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

380.22122 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22850 187.9
[M+Na]+ 403.21044 195.3
[M-H]- 379.21394 189.4
[M+NH4]+ 398.25504 195.2
[M+K]+ 419.18438 186.6
[M+H-H2O]+ 363.21848 181.9
[M+HCOO]- 425.21942 191.0
[M+CH3COO]- 439.23507 192.7
[M+Na-2H]- 401.19589 185.5
[M]+ 380.22067 194.8
[M]- 380.22177 194.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe