CID 6481883

Fv-8

Structural Information

Molecular Formula
C70H128O28
SMILES
CC(CCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(CC(=O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)O1)O)O)O)CCCCCCCCCCCC(CCCCCC(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C70H128O28/c1-43(73)29-21-19-27-33-45(91-67-63(85)59(81)55(77)49(39-71)95-67)31-23-15-11-7-4-3-5-8-13-17-25-35-47-37-53(75)89-41-52-58(80)62(84)66(88)70(98-52)94-48(38-54(76)90-42-51-57(79)61(83)65(87)69(93-47)97-51)36-26-18-14-10-6-9-12-16-24-32-46(34-28-20-22-30-44(2)74)92-68-64(86)60(82)56(78)50(40-72)96-68/h43-52,55-74,77-88H,3-42H2,1-2H3/t43?,44?,45?,46?,47?,48?,49-,50-,51+,52-,55-,56-,57+,58-,59+,60+,61-,62+,63-,64-,65+,66-,67-,68-,69+,70-/m1/s1
InChIKey
AHOFUQPZFBOVJX-DUZHEMLUSA-N
Compound name
(1S,8R,9S,10S,11R,12R,19S,20R,21R,22S)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[18-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

1416.8593 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1417.8666 354.2
[M+Na]+ 1439.8485 350.8
[M-H]- 1415.8520 351.2
[M+NH4]+ 1434.8931 353.0
[M+K]+ 1455.8225 346.6
[M+H-H2O]+ 1399.8566 351.4
[M+HCOO]- 1461.8575 352.1
[M+CH3COO]- 1475.8732 353.2
[M+Na-2H]- 1437.8340 385.9
[M]+ 1416.8588 354.3
[M]- 1416.8598 354.3
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.