CID 131785

Uk 21

Structural Information

Molecular Formula
C39H62FN5O12
SMILES
CCCC(CCC)C(=O)NCC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)OC(=O)CNC(=O)C(CCC)CCC)OC(=O)CNC(=O)C(CCC)CCC
InChI
InChI=1S/C39H62FN5O12/c1-7-13-24(14-8-2)34(49)41-19-29(46)54-23-28-32(56-30(47)20-42-35(50)25(15-9-3)16-10-4)33(38(55-28)45-22-27(40)37(52)44-39(45)53)57-31(48)21-43-36(51)26(17-11-5)18-12-6/h22,24-26,28,32-33,38H,7-21,23H2,1-6H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52,53)/t28-,32-,33-,38-/m1/s1
InChIKey
BRWICCRLZVPGRD-DKMDIHIKSA-N
Compound name
[(2R,3R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-bis[[2-(2-propylpentanoylamino)acetyl]oxy]oxolan-2-yl]methyl 2-(2-propylpentanoylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

811.4379 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.44518 277.1
[M+Na]+ 834.42712 276.8
[M-H]- 810.43062 277.2
[M+NH4]+ 829.47172 294.3
[M+K]+ 850.40106 268.5
[M+H-H2O]+ 794.43516 259.0
[M+HCOO]- 856.43610 274.4
[M+CH3COO]- 870.45175 307.1
[M+Na-2H]- 832.41257 299.5
[M]+ 811.43735 299.3
[M]- 811.43845 299.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe