PubChemLite - Panduratin a (C26H30O4)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3

InChI

InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1

InChIKey

LYDZCXVWCFJAKQ-ZFGGDYGUSA-N

Compound name

(2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

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	200.3
[M+Na]+	429.20364	204.9
[M-H]-	405.20714	206.9
[M+NH4]+	424.24824	209.6
[M+K]+	445.17758	199.6
[M+H-H2O]+	389.21168	191.2
[M+HCOO]-	451.21262	215.0
[M+CH3COO]-	465.22827	224.9
[M+Na-2H]-	427.18909	195.1
[M]+	406.21387	199.7
[M]-	406.21497	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22170

200.3

[M+Na]+

429.20364

204.9

[M-H]-

405.20714

206.9

[M+NH4]+

424.24824

209.6

[M+K]+

445.17758

199.6

[M+H-H2O]+

389.21168

191.2

[M+HCOO]-

451.21262

215.0

[M+CH3COO]-

465.22827

224.9

[M+Na-2H]-

427.18909

195.1

[M]+

406.21387

199.7

[M]-

406.21497

199.7

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

Panduratin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe