CID 462131

Chembl176332

Structural Information

Molecular Formula
C19H26N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)CCCC2CCC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C19H26N4O3/c1-24-14-9-11(10-15(25-2)17(14)26-3)5-4-6-12-7-8-13-16(12)18(20)23-19(21)22-13/h9-10,12H,4-8H2,1-3H3,(H4,20,21,22,23)
InChIKey
KMGSMVQZXMWFBL-UHFFFAOYSA-N
Compound name
5-[3-(3,4,5-trimethoxyphenyl)propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.2005 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.20778 187.0
[M+Na]+ 381.18972 194.9
[M-H]- 357.19322 191.7
[M+NH4]+ 376.23432 199.5
[M+K]+ 397.16366 190.5
[M+H-H2O]+ 341.19776 177.6
[M+HCOO]- 403.19870 207.4
[M+CH3COO]- 417.21435 222.6
[M+Na-2H]- 379.17517 186.9
[M]+ 358.19995 190.3
[M]- 358.20105 190.3
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

No patent data available for this compound.