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 190.9
[M+Na]+ 410.14349 201.8
[M-H]- 386.14699 192.9
[M+NH4]+ 405.18809 198.8
[M+K]+ 426.11743 196.0
[M+H-H2O]+ 370.15153 181.3
[M+HCOO]- 432.15247 208.6
[M+CH3COO]- 446.16812 221.0
[M+Na-2H]- 408.12894 191.9
[M]+ 387.15372 197.0
[M]- 387.15482 197.0
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.