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

literature stripe

Patent stripe

patents stripe