CID 49771186

O1-(5,7-dihydroxy-4-oxo-2-phenyl-chromen-6-yl) o4-[methoxy(heptamethyl)[?]yl] butanedioate

Structural Information

Molecular Formula
C50H64O9
SMILES
C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)CCC(=O)OC6=C(C7=C(C=C6O)OC(=CC7=O)C8=CC=CC=C8)O)C)C2)(CC[C@H](C3(C)C)OC)C
InChI
InChI=1S/C50H64O9/c1-46(2)37-20-23-48(5)28-30-14-16-36-47(3,4)40(22-24-49(36,6)31(30)15-17-38(48)50(37,7)25-21-39(46)56-8)58-41(53)18-19-42(54)59-45-33(52)27-35-43(44(45)55)32(51)26-34(57-35)29-12-10-9-11-13-29/h9-14,26-27,31,36-40,52,55H,15-25,28H2,1-8H3/t31-,36-,37?,38?,39+,40+,48-,49+,50-/m0/s1
InChIKey
HWSVVNUSCCHCMU-HFEDGRSQSA-N
Compound name
4-O-(5,7-dihydroxy-4-oxo-2-phenylchromen-6-yl) 1-O-[(1S,6R,8R,11R,12S,16R,19R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

808.455 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.46228 286.6
[M+Na]+ 831.44422 288.2
[M-H]- 807.44772 293.6
[M+NH4]+ 826.48882 290.6
[M+K]+ 847.41816 289.5
[M+H-H2O]+ 791.45226 270.9
[M+HCOO]- 853.45320 278.4
[M+CH3COO]- 867.46885 285.1
[M+Na-2H]- 829.42967 280.9
[M]+ 808.45445 283.6
[M]- 808.45555 283.6
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.