PubChemLite - (+)-linderatin (C25H30O4)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(C(=C(C=C2O)O)C(=O)CCC3=CC=CC=C3)O

InChI

InChI=1S/C25H30O4/c1-15(2)18-11-9-16(3)13-19(18)23-21(27)14-22(28)24(25(23)29)20(26)12-10-17-7-5-4-6-8-17/h4-8,13-15,18-19,27-29H,9-12H2,1-3H3/t18-,19+/m1/s1

InChIKey

GHISAUFWVUOBIR-MOPGFXCFSA-N

Compound name

3-phenyl-1-[2,4,6-trihydroxy-3-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]propan-1-one

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]+	395.22170	197.2
[M+Na]+	417.20364	201.4
[M-H]-	393.20714	202.5
[M+NH4]+	412.24824	206.3
[M+K]+	433.17758	196.1
[M+H-H2O]+	377.21168	188.5
[M+HCOO]-	439.21262	210.5
[M+CH3COO]-	453.22827	221.1
[M+Na-2H]-	415.18909	192.0
[M]+	394.21387	195.2
[M]-	394.21497	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.22170

197.2

[M+Na]+

417.20364

201.4

[M-H]-

393.20714

202.5

[M+NH4]+

412.24824

206.3

[M+K]+

433.17758

196.1

[M+H-H2O]+

377.21168

188.5

[M+HCOO]-

439.21262

210.5

[M+CH3COO]-

453.22827

221.1

[M+Na-2H]-

415.18909

192.0

[M]+

394.21387

195.2

[M]-

394.21497

195.2

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

(+)-linderatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe