CID 168265134

Usambariphane b

Structural Information

Molecular Formula
C41H54O16
SMILES
C[C@H]1/C=C/C([C@@H]([C@H]([C@H]([C@@]2(CCC(=O)O[C@@]3(C[C@]([C@H]1OC(=O)C)(C([C@H]3O)[C@H]2OC(=O)C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
InChI
InChI=1S/C41H54O16/c1-21(2)36(48)55-35-30(51-23(4)42)34(53-25(6)44)38(8,9)18-16-22(3)32(52-24(5)43)40(50)20-39(10)31(47)29(40)33(54-37(49)27-14-12-11-13-15-27)41(35,56-26(7)45)19-17-28(46)57-39/h11-16,18,21-22,29-35,47,50H,17,19-20H2,1-10H3/b18-16+/t22-,29?,30+,31+,32-,33+,34+,35+,39+,40+,41-/m0/s1
InChIKey
VGBORHVLSHWHOU-KAIYOEARSA-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-10-(2-methylpropanoyloxy)-14-oxo-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

802.3412 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.34848 260.9
[M+Na]+ 825.33042 256.2
[M-H]- 801.33392 257.9
[M+NH4]+ 820.37502 257.8
[M+K]+ 841.30436 255.4
[M+H-H2O]+ 785.33846 249.7
[M+HCOO]- 847.33940 257.1
[M+CH3COO]- 861.35505 256.2
[M+Na-2H]- 823.31587 254.1
[M]+ 802.34065 257.2
[M]- 802.34175 257.2
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.