CID 1081318

476480-32-7

Structural Information

Molecular Formula
C22H25N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(CCO)CCO)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H25N5O4/c1-24-19-18(20(30)25(2)22(24)31)27(21(23-19)26(10-12-28)11-13-29)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,28-29H,10-14H2,1-2H3
InChIKey
LGMCHMNAKDMFEQ-UHFFFAOYSA-N
Compound name
8-[bis(2-hydroxyethyl)amino]-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

423.19064 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19792 203.6
[M+Na]+ 446.17986 214.2
[M-H]- 422.18336 207.3
[M+NH4]+ 441.22446 211.5
[M+K]+ 462.15380 207.7
[M+H-H2O]+ 406.18790 192.8
[M+HCOO]- 468.18884 220.6
[M+CH3COO]- 482.20449 231.0
[M+Na-2H]- 444.16531 205.7
[M]+ 423.19009 210.8
[M]- 423.19119 210.8
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

No patent data available for this compound.