CID 6473901

L-687-781

Structural Information

Molecular Formula
C47H66O17
SMILES
CCCC(C/C=C\C=C\C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@]3([C@@H]([C@H]2OC(=O)/C=C/C=C/CC(/C(=C/C=C/CCC(C)CC)/C)O)O)C4=C(CO3)C=C(C=C4O)O)CO)O)O)O)O
InChI
InChI=1S/C47H66O17/c1-5-16-31(49)19-12-8-14-21-37(53)59-27-36-40(55)41(56)42(57)46(61-36)63-43-35(25-48)64-47(39-30(26-60-47)23-32(50)24-34(39)52)45(58)44(43)62-38(54)22-15-9-13-20-33(51)29(4)18-11-7-10-17-28(3)6-2/h7-9,11-15,18,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,10,16-17,19-20,25-27H2,1-4H3/b11-7+,12-8-,13-9+,21-14+,22-15+,29-18+/t28?,31?,33?,35-,36-,40+,41+,42-,43+,44+,45-,46+,47-/m1/s1
InChIKey
WHKXZMVRZXDKLK-WPDPQPQGSA-N
Compound name
[(3R,3'R,4'R,5'S,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4Z)-7-hydroxydeca-2,4-dienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

902.43 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.43728 282.2
[M+Na]+ 925.41922 281.2
[M-H]- 901.42272 282.6
[M+NH4]+ 920.46382 283.0
[M+K]+ 941.39316 278.8
[M+H-H2O]+ 885.42726 271.2
[M+HCOO]- 947.42820 283.8
[M+CH3COO]- 961.44385 286.7
[M+Na-2H]- 923.40467 306.2
[M]+ 902.42945 292.8
[M]- 902.43055 292.8
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.