PubChemLite - Chembl328144 (C29H22Br2O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C4=CC(=CC=C4)Br)OC(=O)C5=CC(=CC=C5)Br

InChI

InChI=1S/C29H22Br2O7/c1-15-12-22(32)35-24-20(15)10-11-21-23(24)25(36-27(33)16-6-4-8-18(30)13-16)26(29(2,3)38-21)37-28(34)17-7-5-9-19(31)14-17/h4-14,25-26H,1-3H3/t25-,26-/m1/s1

InChIKey

MWTCFSMWIKCORH-CLJLJLNGSA-N

Compound name

[(9R,10R)-9-(3-bromobenzoyl)oxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-bromobenzoate

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]+	640.98048	221.8
[M+Na]+	662.96242	228.7
[M-H]-	638.96592	234.3
[M+NH4]+	658.00702	229.5
[M+K]+	678.93636	220.0
[M+H-H2O]+	622.97046	226.1
[M+HCOO]-	684.97140	229.2
[M+CH3COO]-	698.98705	230.2
[M+Na-2H]-	660.94787	222.5
[M]+	639.97265	259.7
[M]-	639.97375	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.98048

221.8

[M+Na]+

662.96242

228.7

[M-H]-

638.96592

234.3

[M+NH4]+

658.00702

229.5

[M+K]+

678.93636

220.0

[M+H-H2O]+

622.97046

226.1

[M+HCOO]-

684.97140

229.2

[M+CH3COO]-

698.98705

230.2

[M+Na-2H]-

660.94787

222.5

[M]+

639.97265

259.7

[M]-

639.97375

259.7

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

Chembl328144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe