PubChemLite - 1455028-34-8 (C56H88Br2N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=NC=C(C=C3)Br)C1=O)C4=NC=C(C=C4)Br

InChI

InChI=1S/C56H88Br2N4O2/c1-5-9-13-17-21-23-27-31-35-45(33-29-25-19-15-11-7-3)43-61-53(49-39-37-47(57)41-59-49)51-52(55(61)63)54(50-40-38-48(58)42-60-50)62(56(51)64)44-46(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-42,45-46H,5-36,43-44H2,1-4H3

InChIKey

XGBCRYVWQVLWLW-UHFFFAOYSA-N

Compound name

1,4-bis(5-bromopyridin-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-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]+	1007.5347	313.9
[M+Na]+	1029.5166	311.8
[M-H]-	1005.5201	317.3
[M+NH4]+	1024.5612	309.5
[M+K]+	1045.4906	292.6
[M+H-H2O]+	989.52466	315.1
[M+HCOO]-	1051.5256	314.1
[M+CH3COO]-	1065.5413	306.8
[M+Na-2H]-	1027.5021	297.0
[M]+	1006.5269	355.9
[M]-	1006.5279	355.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1007.5347

313.9

[M+Na]+

1029.5166

311.8

[M-H]-

1005.5201

317.3

[M+NH4]+

1024.5612

309.5

[M+K]+

1045.4906

292.6

[M+H-H2O]+

989.52466

315.1

[M+HCOO]-

1051.5256

314.1

[M+CH3COO]-

1065.5413

306.8

[M+Na-2H]-

1027.5021

297.0

[M]+

1006.5269

355.9

[M]-

1006.5279

355.9

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

1455028-34-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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