CID 24850574

Garcinielliptone fc

Structural Information

Molecular Formula
C38H50O6
SMILES
CC(=CCC1=C([C@]2(C[C@@H](C([C@@](C1=O)(C2=O)C(=O)C3=CC(=C(C=C3)O)O)(C)C)C[C@H](CCC(=C)C)C(=C)C)CC=C(C)C)O)C
InChI
InChI=1S/C38H50O6/c1-22(2)11-13-26(25(7)8)19-28-21-37(18-17-24(5)6)33(42)29(15-12-23(3)4)34(43)38(35(37)44,36(28,9)10)32(41)27-14-16-30(39)31(40)20-27/h12,14,16-17,20,26,28,39-40,42H,1,7,11,13,15,18-19,21H2,2-6,8-10H3/t26-,28-,37+,38-/m0/s1
InChIKey
BZLTYFKCXDZVOR-KGASDRPUSA-N
Compound name
(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-3,5-bis(3-methylbut-2-enyl)-7-[(2S)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]non-3-ene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

0
Patents

602.3607 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.36798 237.6
[M+Na]+ 625.34992 239.8
[M-H]- 601.35342 237.0
[M+NH4]+ 620.39452 245.9
[M+K]+ 641.32386 235.2
[M+H-H2O]+ 585.35796 234.0
[M+HCOO]- 647.35890 239.0
[M+CH3COO]- 661.37455 266.4
[M+Na-2H]- 623.33537 227.4
[M]+ 602.36015 239.3
[M]- 602.36125 239.3
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.