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 241.9
[M+Na]+ 625.34992 247.4
[M+NH4]+ 620.39452 246.5
[M+K]+ 641.32386 238.3
[M-H]- 601.35342 239.2
[M+Na-2H]- 623.33537 241.5
[M]+ 602.36015 241.8
[M]- 602.36125 241.8
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.