Garcinielliptone fc (C38H50O6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	603.367976	237.6
[M+Na]+	625.349918	239.8
[M-H]-	601.353424	237.0
[M+NH4]+	620.394523	245.9
[M+K]+	641.323858	235.2
[M+H-H2O]+	585.357960	234.0
[M+HCOO]-	647.358901	239.0
[M+CH3COO]-	661.374551	266.4
[M+Na-2H]-	623.335366	227.4
[M]+	602.36015142	239.3
[M]-	602.36124858	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.367976

237.6

[M+Na]+

625.349918

239.8

[M-H]-

601.353424

237.0

[M+NH4]+

620.394523

245.9

[M+K]+

641.323858

235.2

[M+H-H2O]+

585.357960

234.0

[M+HCOO]-

647.358901

239.0

[M+CH3COO]-

661.374551

266.4

[M+Na-2H]-

623.335366

227.4

[M]+

602.36015142

239.3

[M]-

602.36124858

239.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Garcinielliptone fc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe