PubChemLite - 5-hydroxysophoranone (C30H36O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)C

InChI

InChI=1S/C30H36O5/c1-17(2)7-10-20-13-22(14-21(29(20)34)11-8-18(3)4)27-16-26(33)28-25(32)15-24(31)23(30(28)35-27)12-9-19(5)6/h7-9,13-15,27,31-32,34H,10-12,16H2,1-6H3

InChIKey

ABQFAJSGVWQVGF-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-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]+	477.26358	220.8
[M+Na]+	499.24552	225.4
[M-H]-	475.24902	224.3
[M+NH4]+	494.29012	226.9
[M+K]+	515.21946	219.9
[M+H-H2O]+	459.25356	212.7
[M+HCOO]-	521.25450	229.4
[M+CH3COO]-	535.27015	240.2
[M+Na-2H]-	497.23097	212.4
[M]+	476.25575	221.9
[M]-	476.25685	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.26358

220.8

[M+Na]+

499.24552

225.4

[M-H]-

475.24902

224.3

[M+NH4]+

494.29012

226.9

[M+K]+

515.21946

219.9

[M+H-H2O]+

459.25356

212.7

[M+HCOO]-

521.25450

229.4

[M+CH3COO]-

535.27015

240.2

[M+Na-2H]-

497.23097

212.4

[M]+

476.25575

221.9

[M]-

476.25685

221.9

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

5-hydroxysophoranone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe