CID 475276

Castanopsiniin a

Structural Information

Molecular Formula
C44H54O14
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]6[C@]3(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)CO)O)C
InChI
InChI=1S/C44H54O14/c1-39(2)10-12-43(38(55)56)13-11-41(4)22(23(43)16-39)6-7-27-40(3)17-26(48)35-44(18-45,28(40)8-9-42(27,41)5)19-57-36(53)20-14-24(46)31(49)33(51)29(20)30-21(37(54)58-35)15-25(47)32(50)34(30)52/h6,14-15,23,26-28,35,45-52H,7-13,16-19H2,1-5H3,(H,55,56)/t23-,26+,27+,28+,35-,40+,41+,42+,43-,44-/m0/s1
InChIKey
USPKAGJBZAFJHG-AVURIQHPSA-N
Compound name
(1S,2R,5R,6S,9S,14S,18R,19R,21R,22R)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.3514 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.35868 298.5
[M+Na]+ 829.34062 304.0
[M-H]- 805.34412 294.5
[M+NH4]+ 824.38522 299.0
[M+K]+ 845.31456 286.8
[M+H-H2O]+ 789.34866 284.8
[M+HCOO]- 851.34960 299.8
[M+CH3COO]- 865.36525 302.3
[M+Na-2H]- 827.32607 315.2
[M]+ 806.35085 308.3
[M]- 806.35195 308.3
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.