CID 3038644

D 1946

Structural Information

Molecular Formula
C16H19N5O5
SMILES
C1=CC(=C(C=C1C(CNCCCN2C=NC3=C2C(=O)NC(=O)N3)O)O)O
InChI
InChI=1S/C16H19N5O5/c22-10-3-2-9(6-11(10)23)12(24)7-17-4-1-5-21-8-18-14-13(21)15(25)20-16(26)19-14/h2-3,6,8,12,17,22-24H,1,4-5,7H2,(H2,19,20,25,26)
InChIKey
CQJHLGPXGGFKJG-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1386 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14588 181.2
[M+Na]+ 384.12782 189.6
[M-H]- 360.13132 178.8
[M+NH4]+ 379.17242 187.6
[M+K]+ 400.10176 182.7
[M+H-H2O]+ 344.13586 172.3
[M+HCOO]- 406.13680 195.1
[M+CH3COO]- 420.15245 207.2
[M+Na-2H]- 382.11327 183.7
[M]+ 361.13805 181.3
[M]- 361.13915 181.3
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.