PubChemLite - Geranioloxyalatum flavone (C27H34O9)

Structural Information

Molecular Formula

SMILES

CC(CCCC(C)(C)O)CCOC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O

InChI

InChI=1S/C27H34O9/c1-15(7-6-11-27(2,3)32)10-12-35-18-9-8-16(13-17(18)28)25-24(31)22(29)21-19(36-25)14-20(33-4)26(34-5)23(21)30/h8-9,13-15,28,30-32H,6-7,10-12H2,1-5H3

InChIKey

XLUWWEZLAOLITG-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-2-[3-hydroxy-4-(7-hydroxy-3,7-dimethyloctoxy)phenyl]-6,7-dimethoxychromen-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]+	503.22756	221.5
[M+Na]+	525.20950	227.2
[M-H]-	501.21300	224.9
[M+NH4]+	520.25410	225.6
[M+K]+	541.18344	226.3
[M+H-H2O]+	485.21754	212.5
[M+HCOO]-	547.21848	232.7
[M+CH3COO]-	561.23413	240.3
[M+Na-2H]-	523.19495	220.3
[M]+	502.21973	231.3
[M]-	502.22083	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.22756

221.5

[M+Na]+

525.20950

227.2

[M-H]-

501.21300

224.9

[M+NH4]+

520.25410

225.6

[M+K]+

541.18344

226.3

[M+H-H2O]+

485.21754

212.5

[M+HCOO]-

547.21848

232.7

[M+CH3COO]-

561.23413

240.3

[M+Na-2H]-

523.19495

220.3

[M]+

502.21973

231.3

[M]-

502.22083

231.3

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

Geranioloxyalatum flavone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe