CID 3046573

62401-70-1

Structural Information

Molecular Formula
C20H27N5O4
SMILES
CC(CC1=CC(=C(C=C1)O)O)NCCCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C20H27N5O4/c1-13(10-14-6-7-15(26)16(27)11-14)21-8-4-5-9-25-12-22-18-17(25)19(28)24(3)20(29)23(18)2/h6-7,11-13,21,26-27H,4-5,8-10H2,1-3H3
InChIKey
QWRIAOHTPJETEM-UHFFFAOYSA-N
Compound name
7-[4-[1-(3,4-dihydroxyphenyl)propan-2-ylamino]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

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21358 198.4
[M+Na]+ 424.19552 208.4
[M-H]- 400.19902 199.9
[M+NH4]+ 419.24012 205.9
[M+K]+ 440.16946 202.1
[M+H-H2O]+ 384.20356 188.5
[M+HCOO]- 446.20450 215.1
[M+CH3COO]- 460.22015 225.1
[M+Na-2H]- 422.18097 198.2
[M]+ 401.20575 204.5
[M]- 401.20685 204.5
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.