PubChemLite - 5,12-dibromo-schizandrin (C24H30Br2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30Br2O7/c1-11-9-12-14(18(28-3)22(32-7)20(30-5)16(12)25)15-13(10-24(11,2)27)17(26)21(31-6)23(33-8)19(15)29-4/h11,27H,9-10H2,1-8H3/t11-,24-/m0/s1

InChIKey

KMTKKULOWMDTND-BUBHHJDNSA-N

Compound name

(9S,10S)-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-hexaen-9-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]+	589.04308	188.5
[M+Na]+	611.02502	193.8
[M-H]-	587.02852	191.4
[M+NH4]+	606.06962	194.0
[M+K]+	626.99896	188.7
[M+H-H2O]+	571.03306	189.6
[M+HCOO]-	633.03400	191.9
[M+CH3COO]-	647.04965	250.8
[M+Na-2H]-	609.01047	185.3
[M]+	588.03525	206.0
[M]-	588.03635	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.04308

188.5

[M+Na]+

611.02502

193.8

[M-H]-

587.02852

191.4

[M+NH4]+

606.06962

194.0

[M+K]+

626.99896

188.7

[M+H-H2O]+

571.03306

189.6

[M+HCOO]-

633.03400

191.9

[M+CH3COO]-

647.04965

250.8

[M+Na-2H]-

609.01047

185.3

[M]+

588.03525

206.0

[M]-

588.03635

206.0

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

5,12-dibromo-schizandrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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