PubChemLite - Heterophyllin (C30H32O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)CC=C(C)C)C4=CC(=C(C=C4O)O)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3

InChIKey

CBYLXVCMCVXUQQ-UHFFFAOYSA-N

Compound name

5-hydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)-8-(2,4,5-trihydroxyphenyl)pyrano[3,2-g]chromen-6-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]+	505.22208	224.8
[M+Na]+	527.20402	238.6
[M+NH4]+	522.24862	229.9
[M+K]+	543.17796	231.3
[M-H]-	503.20752	229.3
[M+Na-2H]-	525.18947	226.1
[M]+	504.21425	228.2
[M]-	504.21535	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.22208

224.8

[M+Na]+

527.20402

238.6

[M+NH4]+

522.24862

229.9

[M+K]+

543.17796

231.3

[M-H]-

503.20752

229.3

[M+Na-2H]-

525.18947

226.1

[M]+

504.21425

228.2

[M]-

504.21535

228.2

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

Heterophyllin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe