CID 3046574

62401-71-2

Structural Information

Molecular Formula
C21H29N5O4
SMILES
CC(CC1=CC(=C(C=C1)O)O)NCCCCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C21H29N5O4/c1-14(11-15-7-8-16(27)17(28)12-15)22-9-5-4-6-10-26-13-23-19-18(26)20(29)25(3)21(30)24(19)2/h7-8,12-14,22,27-28H,4-6,9-11H2,1-3H3
InChIKey
SCDRYNMNXCUFBQ-UHFFFAOYSA-N
Compound name
7-[5-[1-(3,4-dihydroxyphenyl)propan-2-ylamino]pentyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.22195 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.22923 202.6
[M+Na]+ 438.21117 212.2
[M-H]- 414.21467 204.0
[M+NH4]+ 433.25577 209.6
[M+K]+ 454.18511 205.7
[M+H-H2O]+ 398.21921 192.6
[M+HCOO]- 460.22015 219.0
[M+CH3COO]- 474.23580 228.0
[M+Na-2H]- 436.19662 201.9
[M]+ 415.22140 209.0
[M]- 415.22250 209.0
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.