PubChemLite - Schembl8895647 (C46H40Br2O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C(=C1C2=C(C(=C(C(=C2OC)OCC3=CC=CC=C3)OCC4=CC=CC=C4)Br)C(=O)OC)C(=O)OC)Br)OCC5=CC=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C46H40Br2O10/c1-51-39-33(35(45(49)53-3)37(47)41(55-25-29-17-9-5-10-18-29)43(39)57-27-31-21-13-7-14-22-31)34-36(46(50)54-4)38(48)42(56-26-30-19-11-6-12-20-30)44(40(34)52-2)58-28-32-23-15-8-16-24-32/h5-24H,25-28H2,1-4H3

InChIKey

SJTSPGLLLSXJOE-UHFFFAOYSA-N

Compound name

methyl 2-bromo-6-[5-bromo-2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-5-methoxy-3,4-bis(phenylmethoxy)benzoate

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]+	911.10608	279.6
[M+Na]+	933.08802	278.9
[M-H]-	909.09152	293.7
[M+NH4]+	928.13262	275.4
[M+K]+	949.06196	272.4
[M+H-H2O]+	893.09606	278.1
[M+HCOO]-	955.09700	287.3
[M+CH3COO]-	969.11265	286.7
[M+Na-2H]-	931.07347	272.4
[M]+	910.09825	318.2
[M]-	910.09935	318.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

911.10608

279.6

[M+Na]+

933.08802

278.9

[M-H]-

909.09152

293.7

[M+NH4]+

928.13262

275.4

[M+K]+

949.06196

272.4

[M+H-H2O]+

893.09606

278.1

[M+HCOO]-

955.09700

287.3

[M+CH3COO]-

969.11265

286.7

[M+Na-2H]-

931.07347

272.4

[M]+

910.09825

318.2

[M]-

910.09935

318.2

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

Schembl8895647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe