CID 3046580

62401-93-8

Structural Information

Molecular Formula
C21H29N5O4
SMILES
CC1=CC(=CC(=C1O)C)C(CNC(C)CCN2C=NC3=C2C(=O)N(C(=O)N3C)C)O
InChI
InChI=1S/C21H29N5O4/c1-12-8-15(9-13(2)18(12)28)16(27)10-22-14(3)6-7-26-11-23-19-17(26)20(29)25(5)21(30)24(19)4/h8-9,11,14,16,22,27-28H,6-7,10H2,1-5H3
InChIKey
OTNZSMZWKRIOER-UHFFFAOYSA-N
Compound name
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-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

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.22923 203.1
[M+Na]+ 438.21117 213.2
[M-H]- 414.21467 205.1
[M+NH4]+ 433.25577 210.3
[M+K]+ 454.18511 207.4
[M+H-H2O]+ 398.21921 193.7
[M+HCOO]- 460.22015 218.5
[M+CH3COO]- 474.23580 230.3
[M+Na-2H]- 436.19662 200.6
[M]+ 415.22140 209.4
[M]- 415.22250 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.