PubChemLite - Schisandrin-c deriv. (C22H22Br2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C3=C(C[C@@H]1C)C(=C4C(=C3OC)OCO4)Br)C(=C5C(=C2Br)OCO5)OC

InChI

InChI=1S/C22H22Br2O6/c1-9-5-11-13(17(25-3)21-19(15(11)23)27-7-29-21)14-12(6-10(9)2)16(24)20-22(18(14)26-4)30-8-28-20/h9-10H,5-8H2,1-4H3/t9-,10+

InChIKey

CKYXZKMXPZQZEB-AOOOYVTPSA-N

Compound name

(12S,13R)-9,16-dibromo-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(15),2(10),3,8,16,21-hexaene

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]+	540.98561	194.8
[M+Na]+	562.96755	200.1
[M-H]-	538.97105	199.5
[M+NH4]+	558.01215	200.4
[M+K]+	578.94149	196.7
[M+H-H2O]+	522.97559	197.3
[M+HCOO]-	584.97653	197.0
[M+CH3COO]-	598.99218	197.7
[M+Na-2H]-	560.95300	190.9
[M]+	539.97778	210.9
[M]-	539.97888	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.98561

194.8

[M+Na]+

562.96755

200.1

[M-H]-

538.97105

199.5

[M+NH4]+

558.01215

200.4

[M+K]+

578.94149

196.7

[M+H-H2O]+

522.97559

197.3

[M+HCOO]-

584.97653

197.0

[M+CH3COO]-

598.99218

197.7

[M+Na-2H]-

560.95300

190.9

[M]+

539.97778

210.9

[M]-

539.97888

210.9

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

Schisandrin-c deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe