CID 3046587

62402-12-4

Structural Information

Molecular Formula
C18H21N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(=O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H21N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)7-3-6-19-9-14(26)11-4-5-12(24)13(25)8-11/h4-5,8,10,19,24-25H,3,6-7,9H2,1-2H3
InChIKey
SGFBKNIBLBAVQW-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.15427 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16155 191.8
[M+Na]+ 410.14349 204.2
[M+NH4]+ 405.18809 194.2
[M+K]+ 426.11743 202.0
[M-H]- 386.14699 191.2
[M+Na-2H]- 408.12894 194.6
[M]+ 387.15372 192.9
[M]- 387.15482 192.9
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.