Schembl141996 (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)O)/C)C

InChI

InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13,23,26-28H,4,6,12,14H2,1-3H3/b16-7+

InChIKey

GOAUTULGLLBZSR-FRKPEAEDSA-N

Compound name

8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-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	201.0
[M+Na]+	431.182878	206.2
[M-H]-	407.186384	204.7
[M+NH4]+	426.227483	209.6
[M+K]+	447.156818	201.1
[M+H-H2O]+	391.190920	193.0
[M+HCOO]-	453.191861	212.4
[M+CH3COO]-	467.207511	222.9
[M+Na-2H]-	429.168326	197.5
[M]+	408.19311142	201.0
[M]-	408.19420858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.200936

201.0

[M+Na]+

431.182878

206.2

[M-H]-

407.186384

204.7

[M+NH4]+

426.227483

209.6

[M+K]+

447.156818

201.1

[M+H-H2O]+

391.190920

193.0

[M+HCOO]-

453.191861

212.4

[M+CH3COO]-

467.207511

222.9

[M+Na-2H]-

429.168326

197.5

[M]+

408.19311142

201.0

[M]-

408.19420858

201.0

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

Schembl141996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe