CID 168265282

Usambariphane a

Structural Information

Molecular Formula
C40H52O16
SMILES
CCC(=O)O[C@@H]1[C@@H]([C@H](C(/C=C/[C@@H]([C@@H]([C@]2(C[C@@]3([C@@H](C2[C@H]([C@]1(CCC(=O)O3)OC(=O)C)OC(=O)C4=CC=CC=C4)O)C)O)OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C40H52O16/c1-10-27(45)53-35-30(50-22(3)41)34(52-24(5)43)37(7,8)18-16-21(2)32(51-23(4)42)39(49)20-38(9)31(47)29(39)33(54-36(48)26-14-12-11-13-15-26)40(35,55-25(6)44)19-17-28(46)56-38/h11-16,18,21,29-35,47,49H,10,17,19-20H2,1-9H3/b18-16+/t21-,29?,30+,31+,32-,33+,34+,35+,38+,39+,40-/m0/s1
InChIKey
IAUFABQGFWRPET-XPYNLBQRSA-N
Compound name
[(2R,3S,4S,5E,8S,9R,10R,11S,16R,17R,18R)-3,8,9,11-tetraacetyloxy-2,17-dihydroxy-4,7,7,16-tetramethyl-14-oxo-10-propanoyloxy-15-oxatricyclo[9.6.1.12,16]nonadec-5-en-18-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.32556 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.33284 259.7
[M+Na]+ 811.31478 255.0
[M-H]- 787.31828 256.7
[M+NH4]+ 806.35938 256.6
[M+K]+ 827.28872 254.2
[M+H-H2O]+ 771.32282 248.5
[M+HCOO]- 833.32376 255.9
[M+CH3COO]- 847.33941 255.1
[M+Na-2H]- 809.30023 253.0
[M]+ 788.32501 256.0
[M]- 788.32611 256.0
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.