CID 11445558

402944-20-1

Structural Information

Molecular Formula
C41H39N3O10
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)OC(=O)CCC(=O)O
InChI
InChI=1S/C41H39N3O10/c1-50-31-17-13-29(14-18-31)41(28-11-7-4-8-12-28,30-15-19-32(51-2)20-16-30)52-26-34-33(54-38(47)22-21-37(45)46)25-36(53-34)44-24-23-35(43-40(44)49)42-39(48)27-9-5-3-6-10-27/h3-20,23-24,33-34,36H,21-22,25-26H2,1-2H3,(H,45,46)(H,42,43,48,49)/t33-,34+,36+/m0/s1
InChIKey
GJWDGMQWTLYOCO-GABYNLOESA-N
Compound name
4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

733.26355 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.27083 262.8
[M+Na]+ 756.25277 260.1
[M-H]- 732.25627 276.6
[M+NH4]+ 751.29737 253.1
[M+K]+ 772.22671 260.7
[M+H-H2O]+ 716.26081 247.5
[M+HCOO]- 778.26175 273.0
[M+CH3COO]- 792.27740 281.2
[M+Na-2H]- 754.23822 259.2
[M]+ 733.26300 266.7
[M]- 733.26410 266.7
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

patents stripe