PubChemLite - 81517-07-9 (C26H26Br4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC(=C(OCC/C=C\COC(=O)OC/C=C\CCOC3=C(C=C1C=C3Br)Br)C(=C2)Br)Br)C

InChI

InChI=1S/C26H26Br4O5/c1-26(2)17-13-19(27)23(20(28)14-17)32-9-5-3-7-11-34-25(31)35-12-8-4-6-10-33-24-21(29)15-18(26)16-22(24)30/h3-4,7-8,13-16H,5-6,9-12H2,1-2H3/b7-3-,8-4-

InChIKey

VBJUKZISXHRHKM-VHOZIDCHSA-N

Compound name

(10Z,17Z)-5,23,26,27-tetrabromo-2,2-dimethyl-7,13,15,21-tetraoxatricyclo[20.2.2.23,6]octacosa-1(25),3,5,10,17,22(26),23,27-octaen-14-one

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]+	734.85868	148.6
[M+Na]+	756.84062	146.2
[M-H]-	732.84412	144.2
[M+NH4]+	751.88522	152.6
[M+K]+	772.81456	145.6
[M+H-H2O]+	716.84866	162.9
[M+HCOO]-	778.84960	143.6
[M+CH3COO]-	792.86525	149.9
[M+Na-2H]-	754.82607	151.8
[M]+	733.85085	175.5
[M]-	733.85195	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.85868

148.6

[M+Na]+

756.84062

146.2

[M-H]-

732.84412

144.2

[M+NH4]+

751.88522

152.6

[M+K]+

772.81456

145.6

[M+H-H2O]+

716.84866

162.9

[M+HCOO]-

778.84960

143.6

[M+CH3COO]-

792.86525

149.9

[M+Na-2H]-

754.82607

151.8

[M]+

733.85085

175.5

[M]-

733.85195

175.5

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

81517-07-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe