PubChemLite - Brn 5841981 (C28H22Br2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C(=O)C3(O2)C(C(C34C(=O)C(=C(O4)C5=CC=C(C=C5)C)Br)C(=O)OC)C(=O)OC)Br

InChI

InChI=1S/C28H22Br2O8/c1-13-5-9-15(10-6-13)21-19(29)23(31)27(37-21)17(25(33)35-3)18(26(34)36-4)28(27)24(32)20(30)22(38-28)16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3

InChIKey

XKCFLLMJRCIAHP-UHFFFAOYSA-N

Compound name

dimethyl 2,9-dibromo-3,8-bis(4-methylphenyl)-1,10-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-2,8-diene-11,12-dicarboxylate

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]+	644.97542	204.9
[M+Na]+	666.95736	212.6
[M-H]-	642.96086	220.5
[M+NH4]+	662.00196	212.1
[M+K]+	682.93130	206.0
[M+H-H2O]+	626.96540	210.6
[M+HCOO]-	688.96634	215.3
[M+CH3COO]-	702.98199	252.5
[M+Na-2H]-	664.94281	203.2
[M]+	643.96759	250.0
[M]-	643.96869	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.97542

204.9

[M+Na]+

666.95736

212.6

[M-H]-

642.96086

220.5

[M+NH4]+

662.00196

212.1

[M+K]+

682.93130

206.0

[M+H-H2O]+

626.96540

210.6

[M+HCOO]-

688.96634

215.3

[M+CH3COO]-

702.98199

252.5

[M+Na-2H]-

664.94281

203.2

[M]+

643.96759

250.0

[M]-

643.96869

250.0

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

Brn 5841981

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe