CID 466665

1,2-dibenzyl 3-{[5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2,5-dihydrofuran-2-yl]methyl} 2-hydroxypropane-1,2,3-tricarboxylate

Structural Information

Molecular Formula
C30H30N2O10
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CC(CC(=O)OCC3=CC=CC=C3)(C(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C30H30N2O10/c1-20-16-32(29(37)31-27(20)35)24-13-12-23(42-24)19-40-26(34)15-30(38,28(36)41-18-22-10-6-3-7-11-22)14-25(33)39-17-21-8-4-2-5-9-21/h2-13,16,23-24,38H,14-15,17-19H2,1H3,(H,31,35,37)/t23-,24+,30?/m0/s1
InChIKey
MQPORVKQALABIR-CJFSVXMISA-N
Compound name
2-O,3-O-dibenzyl 1-O-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.19006 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.19734 230.2
[M+Na]+ 601.17928 231.6
[M-H]- 577.18278 238.1
[M+NH4]+ 596.22388 227.9
[M+K]+ 617.15322 230.8
[M+H-H2O]+ 561.18732 218.5
[M+HCOO]- 623.18826 242.0
[M+CH3COO]- 637.20391 247.0
[M+Na-2H]- 599.16473 227.9
[M]+ 578.18951 235.7
[M]- 578.19061 235.7
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.