CID 168265199

[(1r,3r,4r,10s,11r,12s,13s,15e,17s,18r,19r,20r)-3,12,13,18-tetraacetoxy-1,10-dihydroxy-3,14,14,17-tetramethyl-7-oxo-11-propanoyloxy-5-oxatricyclo[8.8.2.04,19]icos-15-en-20-yl] benzoate

Structural Information

Molecular Formula
C41H54O16
SMILES
CCC(=O)O[C@@H]1[C@H]([C@H](C(/C=C/[C@@H]([C@H]([C@]2(C[C@@]([C@H]3[C@@H]2[C@H]([C@]1(CCC(=O)CO3)O)OC(=O)C4=CC=CC=C4)(C)OC(=O)C)O)OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C41H54O16/c1-10-29(47)55-36-31(52-23(3)42)35(54-25(5)44)38(7,8)18-16-22(2)32(53-24(4)43)41(50)21-39(9,57-26(6)45)33-30(41)34(40(36,49)19-17-28(46)20-51-33)56-37(48)27-14-12-11-13-15-27/h11-16,18,22,30-36,49-50H,10,17,19-21H2,1-9H3/b18-16+/t22-,30+,31-,32+,33+,34+,35+,36+,39+,40-,41+/m0/s1
InChIKey
RMZOGZRGCQQLJC-FZUFQSAISA-N
Compound name
[(1R,3R,4R,10S,11R,12S,13S,15E,17S,18R,19R,20R)-3,12,13,18-tetraacetyloxy-1,10-dihydroxy-3,14,14,17-tetramethyl-7-oxo-11-propanoyloxy-5-oxatricyclo[8.8.2.04,19]icos-15-en-20-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

802.3412 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.34848 259.9
[M+Na]+ 825.33042 255.3
[M-H]- 801.33392 256.9
[M+NH4]+ 820.37502 256.8
[M+K]+ 841.30436 254.4
[M+H-H2O]+ 785.33846 248.7
[M+HCOO]- 847.33940 256.1
[M+CH3COO]- 861.35505 255.3
[M+Na-2H]- 823.31587 253.2
[M]+ 802.34065 256.2
[M]- 802.34175 256.2
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.