PubChemLite - Neolinderachalcone (C35H44O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H44O4/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/h7-11,14,17-21,25-28,37-39H,12-13,15-16H2,1-6H3/b17-14+/t25-,26-,27+,28+/m1/s1

InChIKey

KYUKCFVAGXOEPH-CWTKEZOYSA-N

Compound name

(E)-3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]prop-2-en-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]+	529.33128	233.8
[M+Na]+	551.31322	235.2
[M-H]-	527.31672	241.0
[M+NH4]+	546.35782	237.1
[M+K]+	567.28716	228.9
[M+H-H2O]+	511.32126	223.5
[M+HCOO]-	573.32220	240.9
[M+CH3COO]-	587.33785	251.1
[M+Na-2H]-	549.29867	221.1
[M]+	528.32345	229.5
[M]-	528.32455	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.33128

233.8

[M+Na]+

551.31322

235.2

[M-H]-

527.31672

241.0

[M+NH4]+

546.35782

237.1

[M+K]+

567.28716

228.9

[M+H-H2O]+

511.32126

223.5

[M+HCOO]-

573.32220

240.9

[M+CH3COO]-

587.33785

251.1

[M+Na-2H]-

549.29867

221.1

[M]+

528.32345

229.5

[M]-

528.32455

229.5

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

Neolinderachalcone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe