PubChemLite - 5,12-dibromo-gomisin a (C23H26Br2O7)

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(=C4C(=C2Br)OCO4)OC

InChI

InChI=1S/C23H26Br2O7/c1-10-7-11-13(18(28-4)22-20(15(11)24)31-9-32-22)14-12(8-23(10,2)26)16(25)19(29-5)21(30-6)17(14)27-3/h10,26H,7-9H2,1-6H3/t10-,23-/m0/s1

InChIKey

VLEHHPXKBWXPED-VCGICTTQSA-N

Compound name

(9S,10S)-6,13-dibromo-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),3,5,13,18-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]+	573.01178	194.5
[M+Na]+	594.99372	199.9
[M-H]-	570.99722	198.2
[M+NH4]+	590.03832	200.2
[M+K]+	610.96766	195.6
[M+H-H2O]+	555.00176	196.2
[M+HCOO]-	617.00270	197.1
[M+CH3COO]-	631.01835	249.1
[M+Na-2H]-	592.97917	191.2
[M]+	572.00395	211.6
[M]-	572.00505	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.01178

194.5

[M+Na]+

594.99372

199.9

[M-H]-

570.99722

198.2

[M+NH4]+

590.03832

200.2

[M+K]+

610.96766

195.6

[M+H-H2O]+

555.00176

196.2

[M+HCOO]-

617.00270

197.1

[M+CH3COO]-

631.01835

249.1

[M+Na-2H]-

592.97917

191.2

[M]+

572.00395

211.6

[M]-

572.00505

211.6

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

5,12-dibromo-gomisin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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