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	201.9
[M+Na]+	429.20364	215.1
[M+NH4]+	424.24824	207.8
[M+K]+	445.17758	207.8
[M-H]-	405.20714	206.6
[M+Na-2H]-	427.18909	207.6
[M]+	406.21387	205.0
[M]-	406.21497	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22170

201.9

[M+Na]+

429.20364

215.1

[M+NH4]+

424.24824

207.8

[M+K]+

445.17758

207.8

[M-H]-

405.20714

206.6

[M+Na-2H]-

427.18909

207.6

[M]+

406.21387

205.0

[M]-

406.21497

205.0

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