CID 3073503

149741-45-7

Structural Information

Molecular Formula
C23H29N5O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC3=CC=C(C=C3)N)NC(=N2)C(C4CC4)C5CC5
InChI
InChI=1S/C23H29N5O2/c1-2-12-27-21-19(25-20(26-21)18(15-5-6-15)16-7-8-16)22(29)28(23(27)30)13-11-14-3-9-17(24)10-4-14/h3-4,9-10,15-16,18H,2,5-8,11-13,24H2,1H3,(H,25,26)
InChIKey
ASIJQMUMQMVUCZ-UHFFFAOYSA-N
Compound name
1-[2-(4-aminophenyl)ethyl]-8-(dicyclopropylmethyl)-3-propyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

407.23212 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.23940 212.6
[M+Na]+ 430.22134 221.5
[M-H]- 406.22484 218.9
[M+NH4]+ 425.26594 210.4
[M+K]+ 446.19528 211.6
[M+H-H2O]+ 390.22938 204.6
[M+HCOO]- 452.23032 227.5
[M+CH3COO]- 466.24597 217.7
[M+Na-2H]- 428.20679 208.6
[M]+ 407.23157 217.3
[M]- 407.23267 217.3
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