CID 5273631

1,3-bis-[2-hydroxymethyl-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-3-ylmethyl]-urea

Structural Information

Molecular Formula
C23H32N6O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CNC(=O)NC[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C23H32N6O9/c1-11-7-28(22(35)26-19(11)32)17-3-13(15(9-30)37-17)5-24-21(34)25-6-14-4-18(38-16(14)10-31)29-8-12(2)20(33)27-23(29)36/h7-8,13-18,30-31H,3-6,9-10H2,1-2H3,(H2,24,25,34)(H,26,32,35)(H,27,33,36)/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKey
ZPWVURMEGZTAOU-TYENPDHQSA-N
Compound name
1,3-bis[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.2231 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.23038 225.9
[M+Na]+ 559.21232 230.3
[M-H]- 535.21582 231.9
[M+NH4]+ 554.25692 223.4
[M+K]+ 575.18626 227.5
[M+H-H2O]+ 519.22036 216.5
[M+HCOO]- 581.22130 235.4
[M+CH3COO]- 595.23695 247.6
[M+Na-2H]- 557.19777 227.6
[M]+ 536.22255 228.8
[M]- 536.22365 228.8
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.