PubChemLite - Peyssonol b (C24H32O4)

Structural Information

Molecular Formula

SMILES

CC1CC[C@@]2(C(C(=C)CCC2=C1C)CC3=CC(=C(C=C3O)CC(=O)OC)O)C

InChI

InChI=1S/C24H32O4/c1-14-8-9-24(4)19(16(14)3)7-6-15(2)20(24)10-17-11-22(26)18(12-21(17)25)13-23(27)28-5/h11-12,14,20,25-26H,2,6-10,13H2,1,3-5H3/t14?,20?,24-/m0/s1

InChIKey

SIFBYOROOILJHS-DQUWJENYSA-N

Compound name

methyl 2-[4-[[(8aR)-5,6,8a-trimethyl-2-methylidene-1,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]acetate

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]+	385.23735	193.7
[M+Na]+	407.21929	199.7
[M-H]-	383.22279	198.1
[M+NH4]+	402.26389	207.8
[M+K]+	423.19323	194.7
[M+H-H2O]+	367.22733	186.8
[M+HCOO]-	429.22827	205.5
[M+CH3COO]-	443.24392	221.5
[M+Na-2H]-	405.20474	190.4
[M]+	384.22952	192.5
[M]-	384.23062	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

193.7

[M+Na]+

407.21929

199.7

[M-H]-

383.22279

198.1

[M+NH4]+

402.26389

207.8

[M+K]+

423.19323

194.7

[M+H-H2O]+

367.22733

186.8

[M+HCOO]-

429.22827

205.5

[M+CH3COO]-

443.24392

221.5

[M+Na-2H]-

405.20474

190.4

[M]+

384.22952

192.5

[M]-

384.23062

192.5

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

Peyssonol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe