CID 509200

8-(methoxycarbonyl)octyl 5-o-{5-deoxy-5-(1,2,4-trideoxy-2-fluro-1,4-imino-d-arabinitol-n-yl)-.alpha.-d-arabino-furanosyl]-.alpha.-d-arabinofuranosyl}-.alpha.-d-arabinofuranoside

Structural Information

Molecular Formula
C30H52FNO16
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]4CO)O)F)O)O)O)O)O)O
InChI
InChI=1S/C30H52FNO16/c1-42-20(34)8-6-4-2-3-5-7-9-43-28-26(40)23(37)18(47-28)13-45-30-27(41)24(38)19(48-30)14-44-29-25(39)22(36)17(46-29)11-32-10-15(31)21(35)16(32)12-33/h15-19,21-30,33,35-41H,2-14H2,1H3/t15-,16-,17-,18-,19-,21+,22-,23-,24-,25+,26+,27+,28+,29+,30+/m1/s1
InChIKey
PTCZBPLZAPVAMS-MPVWAFABSA-N
Compound name
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-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

701.327 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.33428 254.0
[M+Na]+ 724.31622 254.2
[M-H]- 700.31972 251.0
[M+NH4]+ 719.36082 254.1
[M+K]+ 740.29016 265.9
[M+H-H2O]+ 684.32426 245.0
[M+HCOO]- 746.32520 255.3
[M+CH3COO]- 760.34085 258.8
[M+Na-2H]- 722.30167 261.0
[M]+ 701.32645 247.9
[M]- 701.32755 247.9
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.