CID 15484915

(e)-3-[1-[(2r,4s,5r)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-n-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide

Structural Information

Molecular Formula
C41H45F3N4O9
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=C(C(=O)NC5=O)/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)O
InChI
InChI=1S/C41H45F3N4O9/c1-54-31-17-13-29(14-18-31)40(28-10-6-5-7-11-28,30-15-19-32(55-2)20-16-30)56-26-34-33(49)24-36(57-34)48-25-27(37(51)47-39(48)53)12-21-35(50)45-22-8-3-4-9-23-46-38(52)41(42,43)44/h5-7,10-21,25,33-34,36,49H,3-4,8-9,22-24,26H2,1-2H3,(H,45,50)(H,46,52)(H,47,51,53)/b21-12+/t33-,34+,36+/m0/s1
InChIKey
FHJKJNOZOPKQQQ-JFYNCNQLSA-N
Compound name
(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

794.31384 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.32112 280.9
[M+Na]+ 817.30306 278.6
[M-H]- 793.30656 286.9
[M+NH4]+ 812.34766 269.3
[M+K]+ 833.27700 275.8
[M+H-H2O]+ 777.31110 264.8
[M+HCOO]- 839.31204 286.4
[M+CH3COO]- 853.32769 293.1
[M+Na-2H]- 815.28851 286.7
[M]+ 794.31329 281.4
[M]- 794.31439 281.4
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