PubChemLite - 1324-17-0 (C34H15BrO2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=C(C7=O)C=CC(=C9)Br)C2=O

InChI

InChI=1S/C34H15BrO2/c35-16-5-6-25-28(15-16)23-10-9-20-21-11-13-26-31-18(17-3-1-2-4-24(17)33(26)36)7-8-19(29(21)31)22-12-14-27(34(25)37)32(23)30(20)22/h1-15H

InChIKey

JYNGSWOTISMOGI-UHFFFAOYSA-N

Compound name

8-bromononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),7,9,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione

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]+	535.03278	226.5
[M+Na]+	557.01472	235.6
[M-H]-	533.01822	234.9
[M+NH4]+	552.05932	240.8
[M+K]+	572.98866	224.2
[M+H-H2O]+	517.02276	216.5
[M+HCOO]-	579.02370	233.2
[M+CH3COO]-	593.03935	233.4
[M+Na-2H]-	555.00017	232.8
[M]+	534.02495	245.9
[M]-	534.02605	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.03278

226.5

[M+Na]+

557.01472

235.6

[M-H]-

533.01822

234.9

[M+NH4]+

552.05932

240.8

[M+K]+

572.98866

224.2

[M+H-H2O]+

517.02276

216.5

[M+HCOO]-

579.02370

233.2

[M+CH3COO]-

593.03935

233.4

[M+Na-2H]-

555.00017

232.8

[M]+

534.02495

245.9

[M]-

534.02605

245.9

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

1324-17-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe