CID 163108734

Refchem:932238

Structural Information

Molecular Formula
C43H68O13
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@]67[C@H](CC[C@]6(C5=CCC4C3(C)C)C)[C@](OC7=O)(C)C[C@H](CC(C)C)OC(=O)C)C)O)O)O)O)O
InChI
InChI=1S/C43H68O13/c1-21(2)18-24(53-23(4)44)19-42(9)29-13-16-41(8)26-10-11-28-39(5,6)30(14-15-40(28,7)25(26)12-17-43(29,41)38(50)56-42)54-37-35(32(47)27(45)20-51-37)55-36-34(49)33(48)31(46)22(3)52-36/h10,21-22,24-25,27-37,45-49H,11-20H2,1-9H3/t22-,24+,25-,27-,28?,29-,30+,31-,32+,33+,34-,35-,36+,37+,40-,41+,42+,43-/m1/s1
InChIKey
FRVKPMUWTMTMIA-OMAOWMMESA-N
Compound name
[(2S)-1-[(2S,5S,6S,9S,12S,13R,16S)-16-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

0
Patents

792.466 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.47328 277.1
[M+Na]+ 815.45522 279.0
[M-H]- 791.45872 276.6
[M+NH4]+ 810.49982 278.5
[M+K]+ 831.42916 276.4
[M+H-H2O]+ 775.46326 268.7
[M+HCOO]- 837.46420 279.5
[M+CH3COO]- 851.47985 282.5
[M+Na-2H]- 813.44067 296.3
[M]+ 792.46545 284.1
[M]- 792.46655 284.1
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.