CID 3897057

309938-19-0

Structural Information

Molecular Formula
C22H26N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCN(C)C)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H26N6O2/c1-25(2)13-12-23-21-24-19-18(20(29)27(4)22(30)26(19)3)28(21)14-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,12-14H2,1-4H3,(H,23,24)
InChIKey
KBLXYSCLAANVFY-UHFFFAOYSA-N
Compound name
8-[2-(dimethylamino)ethylamino]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.21173 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.21901 202.1
[M+Na]+ 429.20095 213.3
[M-H]- 405.20445 208.3
[M+NH4]+ 424.24555 211.9
[M+K]+ 445.17489 206.7
[M+H-H2O]+ 389.20899 190.6
[M+HCOO]- 451.20993 222.7
[M+CH3COO]- 465.22558 211.8
[M+Na-2H]- 427.18640 205.3
[M]+ 406.21118 209.4
[M]- 406.21228 209.4
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

No patent data available for this compound.