PubChemLite - Lupinenol (C25H26O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=C(C3=C1OC(=C3)C(C)(C)O)OC(CC2=O)C4=CC=C(C=C4)O)O)C

InChI

InChI=1S/C25H26O6/c1-13(2)5-10-16-22(28)21-18(27)12-19(14-6-8-15(26)9-7-14)30-24(21)17-11-20(25(3,4)29)31-23(16)17/h5-9,11,19,26,28-29H,10,12H2,1-4H3

InChIKey

VEBKLRPESKIERY-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[2,3-h]chromen-4-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]+	423.18022	202.8
[M+Na]+	445.16216	210.8
[M-H]-	421.16566	209.6
[M+NH4]+	440.20676	212.6
[M+K]+	461.13610	207.9
[M+H-H2O]+	405.17020	196.6
[M+HCOO]-	467.17114	214.2
[M+CH3COO]-	481.18679	225.4
[M+Na-2H]-	443.14761	203.1
[M]+	422.17239	207.2
[M]-	422.17349	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18022

202.8

[M+Na]+

445.16216

210.8

[M-H]-

421.16566

209.6

[M+NH4]+

440.20676

212.6

[M+K]+

461.13610

207.9

[M+H-H2O]+

405.17020

196.6

[M+HCOO]-

467.17114

214.2

[M+CH3COO]-

481.18679

225.4

[M+Na-2H]-

443.14761

203.1

[M]+

422.17239

207.2

[M]-

422.17349

207.2

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

Lupinenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe