CID 509197

8-(methoxycarbonyl)octyl-5-deoxy-5-(1,2,4-trideoxy-2-fluoro-1,4-imino-l-galactitol-n-yl)-.alpha.-d-arabinofuranoside

Structural Information

Molecular Formula
C21H38FNO9
SMILES
COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CN2C[C@H]([C@@H]([C@@H]2[C@H](CO)O)O)F)O)O
InChI
InChI=1S/C21H38FNO9/c1-30-16(26)8-6-4-2-3-5-7-9-31-21-20(29)19(28)15(32-21)11-23-10-13(22)18(27)17(23)14(25)12-24/h13-15,17-21,24-25,27-29H,2-12H2,1H3/t13-,14+,15-,17+,18+,19-,20+,21+/m1/s1
InChIKey
FTMIKMQTZGGIKB-TWGYPCCDSA-N
Compound name
methyl 9-[(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]oxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.25305 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.26033 209.2
[M+Na]+ 490.24227 209.5
[M-H]- 466.24577 206.0
[M+NH4]+ 485.28687 214.8
[M+K]+ 506.21621 208.2
[M+H-H2O]+ 450.25031 202.3
[M+HCOO]- 512.25125 215.7
[M+CH3COO]- 526.26690 225.7
[M+Na-2H]- 488.22772 199.0
[M]+ 467.25250 210.7
[M]- 467.25360 210.7
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

No patent data available for this compound.