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

2
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

patents stripe