CID 509201

8-(metoxycarbonyl)octyl 5-o-{5-o-[5-(1,2,4-trideoxy-2-fluoro-1,4-imino-l-galactitol-n-yl)-.alpha.-d-arabinofuranosyl]-.alpha.-d-arabinofuranosyl}-.alpha.-d-arabinofuranoside

Structural Information

Molecular Formula
C31H54FNO17
SMILES
COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CN4C[C@H]([C@@H]([C@@H]4[C@H](CO)O)O)F)O)O)O)O)O)O
InChI
InChI=1S/C31H54FNO17/c1-44-20(36)8-6-4-2-3-5-7-9-45-29-27(42)24(39)18(49-29)13-47-31-28(43)25(40)19(50-31)14-46-30-26(41)23(38)17(48-30)11-33-10-15(32)22(37)21(33)16(35)12-34/h15-19,21-31,34-35,37-43H,2-14H2,1H3/t15-,16+,17-,18-,19-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31+/m1/s1
InChIKey
XDKXDCTUZQKGLO-NYOIKLEISA-N
Compound name
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3376 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.34488 258.1
[M+Na]+ 754.32682 257.9
[M-H]- 730.33032 255.8
[M+NH4]+ 749.37142 258.3
[M+K]+ 770.30076 269.8
[M+H-H2O]+ 714.33486 249.0
[M+HCOO]- 776.33580 259.4
[M+CH3COO]- 790.35145 262.8
[M+Na-2H]- 752.31227 266.0
[M]+ 731.33705 253.4
[M]- 731.33815 253.4
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

No patent data available for this compound.