PubChemLite - Neolinderatin (C35H46O4)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(C(=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)[C@H]4C=C(CC[C@@H]4C(C)C)C)O

InChI

InChI=1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3/t25-,26-,27+,28+/m1/s1

InChIKey

FQRJPQZSBBWOMS-VIJSPRBVSA-N

Compound name

3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(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]+	531.34688	234.8
[M+Na]+	553.32882	235.9
[M-H]-	529.33232	242.0
[M+NH4]+	548.37342	238.1
[M+K]+	569.30276	230.2
[M+H-H2O]+	513.33686	224.4
[M+HCOO]-	575.33780	241.7
[M+CH3COO]-	589.35345	252.2
[M+Na-2H]-	551.31427	222.2
[M]+	530.33905	231.3
[M]-	530.34015	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.34688

234.8

[M+Na]+

553.32882

235.9

[M-H]-

529.33232

242.0

[M+NH4]+

548.37342

238.1

[M+K]+

569.30276

230.2

[M+H-H2O]+

513.33686

224.4

[M+HCOO]-

575.33780

241.7

[M+CH3COO]-

589.35345

252.2

[M+Na-2H]-

551.31427

222.2

[M]+

530.33905

231.3

[M]-

530.34015

231.3

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

Neolinderatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe