PubChemLite - Brn 5679981 (C32H38N4O4)

Structural Information

Molecular Formula

SMILES

CC1CCCC(N1CC#CCN2C(=O)C3=CC4=C(C=C3C2=O)C(=O)N(C4=O)CC#CCN5C(CCCC5C)C)C

InChI

InChI=1S/C32H38N4O4/c1-21-11-9-12-22(2)33(21)15-5-7-17-35-29(37)25-19-27-28(20-26(25)30(35)38)32(40)36(31(27)39)18-8-6-16-34-23(3)13-10-14-24(34)4/h19-24H,9-18H2,1-4H3

InChIKey

AUSYIGOATFDQKT-UHFFFAOYSA-N

Compound name

2,6-bis[4-(2,6-dimethylpiperidin-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

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]+	543.29658	219.3
[M+Na]+	565.27852	230.0
[M-H]-	541.28202	219.6
[M+NH4]+	560.32312	222.0
[M+K]+	581.25246	216.4
[M+H-H2O]+	525.28656	200.7
[M+HCOO]-	587.28750	219.4
[M+CH3COO]-	601.30315	220.6
[M+Na-2H]-	563.26397	208.7
[M]+	542.28875	211.5
[M]-	542.28985	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.29658

219.3

[M+Na]+

565.27852

230.0

[M-H]-

541.28202

219.6

[M+NH4]+

560.32312

222.0

[M+K]+

581.25246

216.4

[M+H-H2O]+

525.28656

200.7

[M+HCOO]-

587.28750

219.4

[M+CH3COO]-

601.30315

220.6

[M+Na-2H]-

563.26397

208.7

[M]+

542.28875

211.5

[M]-

542.28985

211.5

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

Brn 5679981

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe