CID 509198

8-(methoxycarbonyl)octyl 5-o-(5-o-{5-deoxy-5-[(4s)-4-(hydroxymethyl)pyrrolidin-1-yl]-.alpha.-d-arabinofuranosyl}-.alpha.-d-arabino-furanosyl)-.alpha.-d-arbinofuranoside

Structural Information

Molecular Formula
C30H53NO15
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)CN4CCC[C@H]4CO)O)O)O)O)O)O
InChI
InChI=1S/C30H53NO15/c1-40-21(33)10-6-4-2-3-5-7-12-41-28-26(38)23(35)19(45-28)15-43-30-27(39)24(36)20(46-30)16-42-29-25(37)22(34)18(44-29)13-31-11-8-9-17(31)14-32/h17-20,22-30,32,34-39H,2-16H2,1H3/t17-,18+,19+,20+,22+,23+,24+,25-,26-,27-,28-,29-,30-/m0/s1
InChIKey
UJOFTOAJRHOUFA-AJISOWIYSA-N
Compound name
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxolan-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

667.3415 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34878 249.5
[M+Na]+ 690.33072 249.6
[M-H]- 666.33422 246.2
[M+NH4]+ 685.37532 249.5
[M+K]+ 706.30466 261.6
[M+H-H2O]+ 650.33876 239.6
[M+HCOO]- 712.33970 250.8
[M+CH3COO]- 726.35535 260.0
[M+Na-2H]- 688.31617 255.7
[M]+ 667.34095 243.3
[M]- 667.34205 243.3
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.