PubChemLite - Gb-1a hexamethylether (C36H34O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)[C@@H]4[C@H](OC5=C(C4=O)C(=CC(=C5)OC)OC)C6=CC=C(C=C6)OC)OC)OC

InChI

InChI=1S/C36H34O10/c1-39-21-11-7-19(8-12-21)25-17-24(37)30-27(43-5)18-28(44-6)32(36(30)45-25)33-34(38)31-26(42-4)15-23(41-3)16-29(31)46-35(33)20-9-13-22(40-2)14-10-20/h7-16,18,25,33,35H,17H2,1-6H3/t25-,33-,35+/m0/s1

InChIKey

RKRKSJZPVWZOIB-UEYWCXTCSA-N

Compound name

(2S)-8-[(2S,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)-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]+	627.22248	256.0
[M+Na]+	649.20442	261.6
[M-H]-	625.20792	270.9
[M+NH4]+	644.24902	255.5
[M+K]+	665.17836	263.4
[M+H-H2O]+	609.21246	240.3
[M+HCOO]-	671.21340	266.9
[M+CH3COO]-	685.22905	272.2
[M+Na-2H]-	647.18987	252.2
[M]+	626.21465	265.8
[M]-	626.21575	265.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.22248

256.0

[M+Na]+

649.20442

261.6

[M-H]-

625.20792

270.9

[M+NH4]+

644.24902

255.5

[M+K]+

665.17836

263.4

[M+H-H2O]+

609.21246

240.3

[M+HCOO]-

671.21340

266.9

[M+CH3COO]-

685.22905

272.2

[M+Na-2H]-

647.18987

252.2

[M]+

626.21465

265.8

[M]-

626.21575

265.8

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

Gb-1a hexamethylether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe