PubChemLite - 8-((1,1'-biphenyl)-4-ylcarbonyl)-10-phenyl-11a,11b-dihydro-8h-pyrrolo(3',4':3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione (C32H23N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C3C4C(C5N3N=CC6=CC=CC=C56)C(=O)N(C4=O)C7=CC=CC=C7

InChI

InChI=1S/C32H23N3O3/c36-30(22-17-15-21(16-18-22)20-9-3-1-4-10-20)29-27-26(28-25-14-8-7-11-23(25)19-33-35(28)29)31(37)34(32(27)38)24-12-5-2-6-13-24/h1-19,26-29H

InChIKey

DECWPTMALFXWDM-UHFFFAOYSA-N

Compound name

14-phenyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-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]+	498.18123	221.7
[M+Na]+	520.16317	228.4
[M-H]-	496.16667	233.1
[M+NH4]+	515.20777	229.2
[M+K]+	536.13711	219.7
[M+H-H2O]+	480.17121	208.7
[M+HCOO]-	542.17215	233.7
[M+CH3COO]-	556.18780	228.3
[M+Na-2H]-	518.14862	217.0
[M]+	497.17340	220.0
[M]-	497.17450	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.18123

221.7

[M+Na]+

520.16317

228.4

[M-H]-

496.16667

233.1

[M+NH4]+

515.20777

229.2

[M+K]+

536.13711

219.7

[M+H-H2O]+

480.17121

208.7

[M+HCOO]-

542.17215

233.7

[M+CH3COO]-

556.18780

228.3

[M+Na-2H]-

518.14862

217.0

[M]+

497.17340

220.0

[M]-

497.17450

220.0

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

8-((1,1'-biphenyl)-4-ylcarbonyl)-10-phenyl-11a,11b-dihydro-8h-pyrrolo(3',4':3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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