PubChemLite - 5,12-dibromo-deoxyschizandrin (C24H30Br2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C3=C(C[C@@H]1C)C(=C(C(=C3OC)OC)OC)Br)C(=C(C(=C2Br)OC)OC)OC

InChI

InChI=1S/C24H30Br2O6/c1-11-9-13-15(19(27-3)23(31-7)21(29-5)17(13)25)16-14(10-12(11)2)18(26)22(30-6)24(32-8)20(16)28-4/h11-12H,9-10H2,1-8H3/t11-,12+

InChIKey

MDTAFVJJFZPKHA-TXEJJXNPSA-N

Compound name

(9S,10R)-6,13-dibromo-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-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]+	573.04818	185.2
[M+Na]+	595.03012	190.6
[M-H]-	571.03362	188.6
[M+NH4]+	590.07472	190.6
[M+K]+	611.00406	185.4
[M+H-H2O]+	555.03816	186.2
[M+HCOO]-	617.03910	189.2
[M+CH3COO]-	631.05475	251.0
[M+Na-2H]-	593.01557	181.9
[M]+	572.04035	202.7
[M]-	572.04145	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.04818

185.2

[M+Na]+

595.03012

190.6

[M-H]-

571.03362

188.6

[M+NH4]+

590.07472

190.6

[M+K]+

611.00406

185.4

[M+H-H2O]+

555.03816

186.2

[M+HCOO]-

617.03910

189.2

[M+CH3COO]-

631.05475

251.0

[M+Na-2H]-

593.01557

181.9

[M]+

572.04035

202.7

[M]-

572.04145

202.7

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

5,12-dibromo-deoxyschizandrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe