PubChemLite - Adunctin b (C26H30O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1C[C@H]2C3=C(C=C(C(=C3O[C@]2(C=C1)C)C(=O)CCC4=CC=CC=C4)O)OC

InChI

InChI=1S/C26H30O4/c1-16(2)18-12-13-26(3)19(14-18)23-22(29-4)15-21(28)24(25(23)30-26)20(27)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,18-19,28H,10-11,14H2,1-4H3/t18-,19-,26-/m0/s1

InChIKey

HQPBWCKPGXUXIH-DGUDUIIESA-N

Compound name

1-[(5aS,8S,9aS)-3-hydroxy-1-methoxy-5a-methyl-8-propan-2-yl-9,9a-dihydro-8H-dibenzofuran-4-yl]-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]+	407.22170	201.7
[M+Na]+	429.20364	207.9
[M-H]-	405.20714	209.1
[M+NH4]+	424.24824	216.2
[M+K]+	445.17758	204.1
[M+H-H2O]+	389.21168	194.1
[M+HCOO]-	451.21262	215.4
[M+CH3COO]-	465.22827	226.1
[M+Na-2H]-	427.18909	200.2
[M]+	406.21387	204.9
[M]-	406.21497	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22170

201.7

[M+Na]+

429.20364

207.9

[M-H]-

405.20714

209.1

[M+NH4]+

424.24824

216.2

[M+K]+

445.17758

204.1

[M+H-H2O]+

389.21168

194.1

[M+HCOO]-

451.21262

215.4

[M+CH3COO]-

465.22827

226.1

[M+Na-2H]-

427.18909

200.2

[M]+

406.21387

204.9

[M]-

406.21497

204.9

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

Adunctin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe