Chembl4203476 (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C

InChI

InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3

InChIKey

LAQLCZKPJGMFRM-UHFFFAOYSA-N

Compound name

3,7-dihydroxy-2-[4-hydroxy-3-(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]+	409.200936	200.8
[M+Na]+	431.182878	206.8
[M-H]-	407.186384	204.9
[M+NH4]+	426.227483	209.6
[M+K]+	447.156818	202.0
[M+H-H2O]+	391.190920	193.1
[M+HCOO]-	453.191861	212.1
[M+CH3COO]-	467.207511	224.4
[M+Na-2H]-	429.168326	196.7
[M]+	408.19311142	201.3
[M]-	408.19420858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.200936

200.8

[M+Na]+

431.182878

206.8

[M-H]-

407.186384

204.9

[M+NH4]+

426.227483

209.6

[M+K]+

447.156818

202.0

[M+H-H2O]+

391.190920

193.1

[M+HCOO]-

453.191861

212.1

[M+CH3COO]-

467.207511

224.4

[M+Na-2H]-

429.168326

196.7

[M]+

408.19311142

201.3

[M]-

408.19420858

201.3

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

Chembl4203476

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe