PubChemLite - Cantrixil (C24H24O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1OC[C@H]([C@H]2C3=CC=C(C=C3)O)C4=CC(=C(C(=C4)OC)O)OC)O

InChI

InChI=1S/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3/t18-,22-/m0/s1

InChIKey

JFVVPUGGRUGRBJ-AVRDEDQJSA-N

Compound name

(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol

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]+	409.16458	198.7
[M+Na]+	431.14652	206.5
[M-H]-	407.15002	206.9
[M+NH4]+	426.19112	207.3
[M+K]+	447.12046	203.3
[M+H-H2O]+	391.15456	189.1
[M+HCOO]-	453.15550	213.0
[M+CH3COO]-	467.17115	222.7
[M+Na-2H]-	429.13197	198.9
[M]+	408.15675	201.4
[M]-	408.15785	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.16458

198.7

[M+Na]+

431.14652

206.5

[M-H]-

407.15002

206.9

[M+NH4]+

426.19112

207.3

[M+K]+

447.12046

203.3

[M+H-H2O]+

391.15456

189.1

[M+HCOO]-

453.15550

213.0

[M+CH3COO]-

467.17115

222.7

[M+Na-2H]-

429.13197

198.9

[M]+

408.15675

201.4

[M]-

408.15785

201.4

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

Cantrixil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe