CID 155924499

Trigocherriolide a

Structural Information

Molecular Formula
C45H55ClO14
SMILES
C[C@H]1CCCCCC[C@@H](C(=O)O[C@H]2/C(=C/Cl)/C=C3[C@@]2([C@@H]([C@@]4([C@@H](O4)C5[C@]36[C@@H]([C@@H]([C@](C5)([C@](C1)(COC(=O)C7=CC=CC=C7O)O)O)OC(O6)(C8=CC=CC=C8)O)C)CO)O)O)C
InChI
InChI=1S/C45H55ClO14/c1-25-13-7-4-5-8-14-26(2)37(49)57-35-28(22-46)19-33-43(35,54)39(51)41(23-47)36(58-41)31-21-42(53,40(52,20-25)24-56-38(50)30-17-11-12-18-32(30)48)34-27(3)44(31,33)60-45(55,59-34)29-15-9-6-10-16-29/h6,9-12,15-19,22,25-27,31,34-36,39,47-48,51-55H,4-5,7-8,13-14,20-21,23-24H2,1-3H3/b28-22+/t25-,26-,27+,31?,34-,35-,36-,39+,40-,41-,42+,43+,44+,45?/m0/s1
InChIKey
WSTYUHWDBAXHAT-SEUAIUIKSA-N
Compound name
[(2S,4R,5S,6S,9E,10S,13S,20S,22S,23R,24S,28R,30R)-9-(chloromethylidene)-5,6,22,23,26-pentahydroxy-4-(hydroxymethyl)-13,20,30-trimethyl-12-oxo-26-phenyl-3,11,25,27-tetraoxahexacyclo[21.5.1.124,28.02,4.06,10.07,28]triacont-7-en-22-yl]methyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.32806 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.33534 253.7
[M+Na]+ 877.31728 254.4
[M-H]- 853.32078 249.3
[M+NH4]+ 872.36188 252.1
[M+K]+ 893.29122 234.5
[M+H-H2O]+ 837.32532 234.9
[M+HCOO]- 899.32626 253.7
[M+CH3COO]- 913.34191 257.0
[M+Na-2H]- 875.30273 268.4
[M]+ 854.32751 259.1
[M]- 854.32861 259.1
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

No patent data available for this compound.