PubChemLite - Neolinderatone (C35H44O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(CC1)C(C)C)C2=C(C(=C3C(=C2O)C(=O)CC(O3)C4=CC=CC=C4)C5C=C(CCC5C(C)C)C)O

InChI

InChI=1S/C35H44O4/c1-19(2)24-14-12-21(5)16-26(24)30-33(37)31(27-17-22(6)13-15-25(27)20(3)4)35-32(34(30)38)28(36)18-29(39-35)23-10-8-7-9-11-23/h7-11,16-17,19-20,24-27,29,37-38H,12-15,18H2,1-6H3

InChIKey

CVKXAEQFTCAGJZ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-6,8-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)-2-phenyl-2,3-dihydrochromen-4-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]+	529.33128	236.8
[M+Na]+	551.31322	238.8
[M-H]-	527.31672	246.5
[M+NH4]+	546.35782	240.2
[M+K]+	567.28716	234.1
[M+H-H2O]+	511.32126	225.3
[M+HCOO]-	573.32220	241.7
[M+CH3COO]-	587.33785	254.0
[M+Na-2H]-	549.29867	226.1
[M]+	528.32345	232.2
[M]-	528.32455	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.33128

236.8

[M+Na]+

551.31322

238.8

[M-H]-

527.31672

246.5

[M+NH4]+

546.35782

240.2

[M+K]+

567.28716

234.1

[M+H-H2O]+

511.32126

225.3

[M+HCOO]-

573.32220

241.7

[M+CH3COO]-

587.33785

254.0

[M+Na-2H]-

549.29867

226.1

[M]+

528.32345

232.2

[M]-

528.32455

232.2

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

Neolinderatone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe