PubChemLite - 8-((1,1'-biphenyl)-4-ylcarbonyl)-10-ethyl-11a,11b-dihydro-8h-pyrrolo(3',4':3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione (C28H23N3O3)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2C(C1=O)C(N3C2C4=CC=CC=C4C=N3)C(=O)C5=CC=C(C=C5)C6=CC=CC=C6

InChI

InChI=1S/C28H23N3O3/c1-2-30-27(33)22-23(28(30)34)25(31-24(22)21-11-7-6-10-20(21)16-29-31)26(32)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16,22-25H,2H2,1H3

InChIKey

OGSVCVZBYHYNOJ-UHFFFAOYSA-N

Compound name

14-ethyl-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]+	450.18123	211.5
[M+Na]+	472.16317	219.2
[M-H]-	448.16667	220.2
[M+NH4]+	467.20777	222.0
[M+K]+	488.13711	211.3
[M+H-H2O]+	432.17121	200.3
[M+HCOO]-	494.17215	224.1
[M+CH3COO]-	508.18780	219.2
[M+Na-2H]-	470.14862	207.1
[M]+	449.17340	211.5
[M]-	449.17450	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.18123

211.5

[M+Na]+

472.16317

219.2

[M-H]-

448.16667

220.2

[M+NH4]+

467.20777

222.0

[M+K]+

488.13711

211.3

[M+H-H2O]+

432.17121

200.3

[M+HCOO]-

494.17215

224.1

[M+CH3COO]-

508.18780

219.2

[M+Na-2H]-

470.14862

207.1

[M]+

449.17340

211.5

[M]-

449.17450

211.5

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-ethyl-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

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