CID 168265070

Stelleralide h

Structural Information

Molecular Formula
C44H54O12
SMILES
C[C@H]1CCCCCC[C@H](C23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C8=CC=CC=C8)O)O)COC(=O)C9=CC=CC=C9)O
InChI
InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(45)20-14-6-5-9-15-25(3)31-26(4)34(46)42(50,33(31)43)39(49)41(36(32)53-41)23-52-38(48)28-18-12-8-13-19-28/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26-,29-,30+,31-,32+,33+,34-,35+,36-,39+,40+,41-,42+,43+,44?/m0/s1
InChIKey
ZJZCDDFGMMBECV-CLVBWXKTSA-N
Compound name
[(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15S,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.3615 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.36878 263.2
[M+Na]+ 797.35072 262.5
[M-H]- 773.35422 260.1
[M+NH4]+ 792.39532 261.9
[M+K]+ 813.32466 248.4
[M+H-H2O]+ 757.35876 245.5
[M+HCOO]- 819.35970 263.2
[M+CH3COO]- 833.37535 266.2
[M+Na-2H]- 795.33617 273.3
[M]+ 774.36095 270.4
[M]- 774.36205 270.4
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.