CID 3056914

73908-77-7

Structural Information

Molecular Formula
C20H27N5O4
SMILES
CC1=CC(=C(C=C1)O)C(CNC(C)CCN2C=NC3=C2C(=O)N(C(=O)N3C)C)O
InChI
InChI=1S/C20H27N5O4/c1-12-5-6-15(26)14(9-12)16(27)10-21-13(2)7-8-25-11-22-18-17(25)19(28)24(4)20(29)23(18)3/h5-6,9,11,13,16,21,26-27H,7-8,10H2,1-4H3
InChIKey
RDGCNOCNCKUXFK-UHFFFAOYSA-N
Compound name
7-[3-[[2-hydroxy-2-(2-hydroxy-5-methylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.2063 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21358 198.0
[M+Na]+ 424.19552 207.7
[M-H]- 400.19902 199.8
[M+NH4]+ 419.24012 205.6
[M+K]+ 440.16946 202.1
[M+H-H2O]+ 384.20356 188.5
[M+HCOO]- 446.20450 213.8
[M+CH3COO]- 460.22015 226.1
[M+Na-2H]- 422.18097 196.8
[M]+ 401.20575 203.6
[M]- 401.20685 203.6
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.