PubChemLite - Methyllinderatin (C26H32O4)

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)OC

InChI

InChI=1S/C26H32O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,14-16,19-20,28-29H,10-13H2,1-4H3/t19-,20+/m1/s1

InChIKey

OJZQYJGQIQVZMQ-UXHICEINSA-N

Compound name

1-[2,6-dihydroxy-4-methoxy-3-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]-3-phenylpropan-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]+	409.23735	201.4
[M+Na]+	431.21929	205.6
[M-H]-	407.22279	207.9
[M+NH4]+	426.26389	210.6
[M+K]+	447.19323	200.9
[M+H-H2O]+	391.22733	192.2
[M+HCOO]-	453.22827	215.8
[M+CH3COO]-	467.24392	226.2
[M+Na-2H]-	429.20474	196.2
[M]+	408.22952	201.5
[M]-	408.23062	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.23735

201.4

[M+Na]+

431.21929

205.6

[M-H]-

407.22279

207.9

[M+NH4]+

426.26389

210.6

[M+K]+

447.19323

200.9

[M+H-H2O]+

391.22733

192.2

[M+HCOO]-

453.22827

215.8

[M+CH3COO]-

467.24392

226.2

[M+Na-2H]-

429.20474

196.2

[M]+

408.22952

201.5

[M]-

408.23062

201.5

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

Methyllinderatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe