PubChemLite - Schembl5679716 (C46H41BrO10)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)C(=O)OC)C4=C(C(=C(C(=C4OC)OCC5=CC=CC=C5)OCC6=CC=CC=C6)Br)C(=O)OC

InChI

InChI=1S/C46H41BrO10/c1-50-41-36(34(45(48)52-3)25-35(54-26-30-17-9-5-10-18-30)40(41)55-27-31-19-11-6-12-20-31)37-38(46(49)53-4)39(47)43(56-28-32-21-13-7-14-22-32)44(42(37)51-2)57-29-33-23-15-8-16-24-33/h5-25H,26-29H2,1-4H3

InChIKey

REHVPYPEDSMASC-UHFFFAOYSA-N

Compound name

methyl 2-bromo-5-methoxy-6-[2-methoxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)phenyl]-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]+	833.19558	294.4
[M+Na]+	855.17752	295.0
[M-H]-	831.18102	310.9
[M+NH4]+	850.22212	288.6
[M+K]+	871.15146	290.1
[M+H-H2O]+	815.18556	282.6
[M+HCOO]-	877.18650	306.7
[M+CH3COO]-	891.20215	289.1
[M+Na-2H]-	853.16297	287.2
[M]+	832.18775	320.6
[M]-	832.18885	320.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.19558

294.4

[M+Na]+

855.17752

295.0

[M-H]-

831.18102

310.9

[M+NH4]+

850.22212

288.6

[M+K]+

871.15146

290.1

[M+H-H2O]+

815.18556

282.6

[M+HCOO]-

877.18650

306.7

[M+CH3COO]-

891.20215

289.1

[M+Na-2H]-

853.16297

287.2

[M]+

832.18775

320.6

[M]-

832.18885

320.6

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

Schembl5679716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe