PubChemLite - Flemingin b (C25H26O6)

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(C=CC2=C(C(=CC(=C2O1)O)C(=O)/C=C/C3=C(C=CC=C3O)O)O)C)C

InChI

InChI=1S/C25H26O6/c1-15(2)6-5-12-25(3)13-11-17-23(30)18(14-22(29)24(17)31-25)21(28)10-9-16-19(26)7-4-8-20(16)27/h4,6-11,13-14,26-27,29-30H,5,12H2,1-3H3/b10-9+

InChIKey

RRCBHPASTAOOLL-MDZDMXLPSA-N

Compound name

(E)-1-[5,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(2,6-dihydroxyphenyl)prop-2-en-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]+	423.18022	202.8
[M+Na]+	445.16216	209.3
[M-H]-	421.16566	205.9
[M+NH4]+	440.20676	212.1
[M+K]+	461.13610	204.7
[M+H-H2O]+	405.17020	195.4
[M+HCOO]-	467.17114	214.2
[M+CH3COO]-	481.18679	222.4
[M+Na-2H]-	443.14761	201.4
[M]+	422.17239	204.4
[M]-	422.17349	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18022

202.8

[M+Na]+

445.16216

209.3

[M-H]-

421.16566

205.9

[M+NH4]+

440.20676

212.1

[M+K]+

461.13610

204.7

[M+H-H2O]+

405.17020

195.4

[M+HCOO]-

467.17114

214.2

[M+CH3COO]-

481.18679

222.4

[M+Na-2H]-

443.14761

201.4

[M]+

422.17239

204.4

[M]-

422.17349

204.4

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

Flemingin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe