PubChemLite - Adunctin c (C26H30O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1CC[C@@]2(CC3=C(C=C(C(=C3O2)C(=O)CCC4=CC=CC=C4)O)OC)C=C1

InChI

InChI=1S/C26H30O4/c1-17(2)19-11-13-26(14-12-19)16-20-23(29-3)15-22(28)24(25(20)30-26)21(27)10-9-18-7-5-4-6-8-18/h4-8,11,13,15,17,19,28H,9-10,12,14,16H2,1-3H3/t19-,26+/m0/s1

InChIKey

NVHLTNASIPVGQS-AFMDSPMNSA-N

Compound name

1-[(2R,6'S)-6-hydroxy-4-methoxy-6'-propan-2-ylspiro[3H-1-benzofuran-2,3'-cyclohexene]-7-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	201.6
[M+Na]+	429.20364	206.7
[M-H]-	405.20714	210.0
[M+NH4]+	424.24824	215.1
[M+K]+	445.17758	202.9
[M+H-H2O]+	389.21168	193.5
[M+HCOO]-	451.21262	215.7
[M+CH3COO]-	465.22827	223.8
[M+Na-2H]-	427.18909	199.8
[M]+	406.21387	202.5
[M]-	406.21497	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22170

201.6

[M+Na]+

429.20364

206.7

[M-H]-

405.20714

210.0

[M+NH4]+

424.24824

215.1

[M+K]+

445.17758

202.9

[M+H-H2O]+

389.21168

193.5

[M+HCOO]-

451.21262

215.7

[M+CH3COO]-

465.22827

223.8

[M+Na-2H]-

427.18909

199.8

[M]+

406.21387

202.5

[M]-

406.21497

202.5

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

Adunctin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe