CID 3055684

72754-70-2

Structural Information

Molecular Formula
C24H27N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC(C3=CC=CC=C3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C24H27N5O3/c1-27-22-21(23(30)28(2)24(27)31)29(16-26-22)15-7-14-25-20(17-8-5-4-6-9-17)18-10-12-19(32-3)13-11-18/h4-6,8-13,16,20,25H,7,14-15H2,1-3H3
InChIKey
IYVASPYBJKKXRY-UHFFFAOYSA-N
Compound name
7-[3-[[(4-methoxyphenyl)-phenylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2114 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.21868 207.2
[M+Na]+ 456.20062 216.7
[M-H]- 432.20412 213.8
[M+NH4]+ 451.24522 213.8
[M+K]+ 472.17456 209.6
[M+H-H2O]+ 416.20866 194.7
[M+HCOO]- 478.20960 226.3
[M+CH3COO]- 492.22525 215.8
[M+Na-2H]- 454.18607 208.5
[M]+ 433.21085 213.5
[M]- 433.21195 213.5
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.