CID 45360351

Chebi:181718

Structural Information

Molecular Formula
C35H54O9
SMILES
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O
InChI
InChI=1S/C35H54O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17?,18-,19?,20?,22?,23+,24-,25?,26?,27+,28?,31?,32?,33?,34?,35?/m1/s1
InChIKey
LTVCFOSNIVVOBK-RSGHPYSYSA-N
Compound name
(2S,3R,4S,5R)-2-[[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

618.3768 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.384076 224.9
[M+Na]+ 641.366018 229.6
[M-H]- 617.369524 228.7
[M+NH4]+ 636.410623 235.0
[M+K]+ 657.339958 231.6
[M+H-H2O]+ 601.374060 223.0
[M+HCOO]- 663.375001 209.5
[M+CH3COO]- 677.390651 227.7
[M+Na-2H]- 639.351466 263.7
[M]+ 618.37625142 251.0
[M]- 618.37734858 251.0
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.