PubChemLite - 1369533-27-6 (C28H36Br2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C2C(=C1)C3OC(O2)C4=CC(=CC(=C4O3)CCCBr)C(C)(C)C)CCCBr

InChI

InChI=1S/C28H36Br2O3/c1-27(2,3)19-13-17(9-7-11-29)23-21(15-19)25-32-24-18(10-8-12-30)14-20(28(4,5)6)16-22(24)26(31-23)33-25/h13-16,25-26H,7-12H2,1-6H3

InChIKey

KVWKQXQAZKWEKB-UHFFFAOYSA-N

Compound name

6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

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]+	579.11043	228.1
[M+Na]+	601.09237	234.6
[M-H]-	577.09587	235.1
[M+NH4]+	596.13697	237.9
[M+K]+	617.06631	223.0
[M+H-H2O]+	561.10041	233.9
[M+HCOO]-	623.10135	230.0
[M+CH3COO]-	637.11700	248.7
[M+Na-2H]-	599.07782	230.7
[M]+	578.10260	265.7
[M]-	578.10370	265.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.11043

228.1

[M+Na]+

601.09237

234.6

[M-H]-

577.09587

235.1

[M+NH4]+

596.13697

237.9

[M+K]+

617.06631

223.0

[M+H-H2O]+

561.10041

233.9

[M+HCOO]-

623.10135

230.0

[M+CH3COO]-

637.11700

248.7

[M+Na-2H]-

599.07782

230.7

[M]+

578.10260

265.7

[M]-

578.10370

265.7

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

1369533-27-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe