CID 3046583

62401-98-3

Structural Information

Molecular Formula
C18H23N5O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CNCC(C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C18H23N5O6/c1-21-16-15(17(28)22(2)18(21)29)23(9-20-16)8-11(24)6-19-7-14(27)10-3-4-12(25)13(26)5-10/h3-5,9,11,14,19,24-27H,6-8H2,1-2H3
InChIKey
LQTVHVZTSQRUOC-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.16483 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.172106 193.9
[M+Na]+ 428.154048 202.8
[M-H]- 404.157554 193.5
[M+NH4]+ 423.198653 199.6
[M+K]+ 444.127988 197.9
[M+H-H2O]+ 388.162090 185.0
[M+HCOO]- 450.163031 207.7
[M+CH3COO]- 464.178681 221.1
[M+Na-2H]- 426.139496 193.4
[M]+ 405.16428142 198.0
[M]- 405.16537858 198.0
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.