CID 467885

5-fu conjugate

Structural Information

Molecular Formula
C37H56FN9O17
SMILES
CC(C)[C@@H](C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O)NC(=O)CCC(=O)N(CCCCN3C(=O)N(C(=O)N(C3=O)CCCCN(C(=O)C)O)CCCCN(C(=O)C)O)O
InChI
InChI=1S/C37H56FN9O17/c1-21(2)28(33(55)63-20-25-29(52)30(53)32(64-25)44-19-24(38)31(54)40-34(44)56)39-26(50)11-12-27(51)47(62)18-10-7-15-43-36(58)41(13-5-8-16-45(60)22(3)48)35(57)42(37(43)59)14-6-9-17-46(61)23(4)49/h19,21,25,28-30,32,52-53,60-62H,5-18,20H2,1-4H3,(H,39,50)(H,40,54,56)/t25-,28+,29-,30-,32-/m1/s1
InChIKey
YTSPKVQXXVZFBX-QSXPHGPDSA-N
Compound name
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-[[4-[4-[3,5-bis[4-[acetyl(hydroxy)amino]butyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]butyl-hydroxyamino]-4-oxobutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

917.3778 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.38508 290.5
[M+Na]+ 940.36702 287.5
[M-H]- 916.37052 288.1
[M+NH4]+ 935.41162 289.4
[M+K]+ 956.34096 277.4
[M+H-H2O]+ 900.37506 271.3
[M+HCOO]- 962.37600 289.6
[M+CH3COO]- 976.39165 292.1
[M+Na-2H]- 938.35247 307.1
[M]+ 917.37725 309.2
[M]- 917.37835 309.2
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

No patent data available for this compound.