CID 509199

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

Structural Information

Molecular Formula
C30H53NO17
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)O)O)O)O)O)O)O
InChI
InChI=1S/C30H53NO17/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)11-31-10-16(33)21(35)15(31)12-32/h15-19,21-30,32-33,35-41H,2-14H2,1H3/t15-,16-,17-,18-,19-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+/m1/s1
InChIKey
QSQFKIKXIDQYGB-AZWOGAIWSA-N
Compound name
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2R,3R,4R)-3,4-dihydroxy-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

699.33136 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.33864 251.5
[M+Na]+ 722.32058 251.4
[M-H]- 698.32408 248.3
[M+NH4]+ 717.36518 251.5
[M+K]+ 738.29452 263.8
[M+H-H2O]+ 682.32862 242.8
[M+HCOO]- 744.32956 252.7
[M+CH3COO]- 758.34521 256.3
[M+Na-2H]- 720.30603 258.4
[M]+ 699.33081 244.6
[M]- 699.33191 244.6
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.