PubChemLite - Chembl316793 (C30H36Br2O10)

Structural Information

Molecular Formula

SMILES

CCCCCCOC(=O)C1=C(C2=C(C(=C1Br)OC)OCO2)C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)OCCCCCC

InChI

InChI=1S/C30H36Br2O10/c1-5-7-9-11-13-37-29(33)19-17(23-27(41-15-39-23)25(35-3)21(19)31)18-20(30(34)38-14-12-10-8-6-2)22(32)26(36-4)28-24(18)40-16-42-28/h5-16H2,1-4H3

InChIKey

OSIOCAFHQAIKDT-UHFFFAOYSA-N

Compound name

hexyl 6-bromo-4-(6-bromo-5-hexoxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylate

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]+	715.07478	247.2
[M+Na]+	737.05672	252.2
[M-H]-	713.06022	257.9
[M+NH4]+	732.10132	252.5
[M+K]+	753.03066	244.3
[M+H-H2O]+	697.06476	254.0
[M+HCOO]-	759.06570	253.5
[M+CH3COO]-	773.08135	263.2
[M+Na-2H]-	735.04217	242.4
[M]+	714.06695	292.0
[M]-	714.06805	292.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.07478

247.2

[M+Na]+

737.05672

252.2

[M-H]-

713.06022

257.9

[M+NH4]+

732.10132

252.5

[M+K]+

753.03066

244.3

[M+H-H2O]+

697.06476

254.0

[M+HCOO]-

759.06570

253.5

[M+CH3COO]-

773.08135

263.2

[M+Na-2H]-

735.04217

242.4

[M]+

714.06695

292.0

[M]-

714.06805

292.0

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

Chembl316793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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