PubChemLite - 8-((1,1'-biphenyl)-4-ylcarbonyl)-10-(4-methylphenyl)-11a,11b-dihydro-8h-pyrrolo(3',4':3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione (C33H25N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3C(C2=O)C(N4C3C5=CC=CC=C5C=N4)C(=O)C6=CC=C(C=C6)C7=CC=CC=C7

InChI

InChI=1S/C33H25N3O3/c1-20-11-17-25(18-12-20)35-32(38)27-28(33(35)39)30(36-29(27)26-10-6-5-9-24(26)19-34-36)31(37)23-15-13-22(14-16-23)21-7-3-2-4-8-21/h2-19,27-30H,1H3

InChIKey

ZXUCMIBCZCLJSI-UHFFFAOYSA-N

Compound name

14-(4-methylphenyl)-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]+	512.19688	227.3
[M+Na]+	534.17882	234.3
[M-H]-	510.18232	238.8
[M+NH4]+	529.22342	234.4
[M+K]+	550.15276	225.5
[M+H-H2O]+	494.18686	214.3
[M+HCOO]-	556.18780	238.8
[M+CH3COO]-	570.20345	233.6
[M+Na-2H]-	532.16427	221.3
[M]+	511.18905	226.2
[M]-	511.19015	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.19688

227.3

[M+Na]+

534.17882

234.3

[M-H]-

510.18232

238.8

[M+NH4]+

529.22342

234.4

[M+K]+

550.15276

225.5

[M+H-H2O]+

494.18686

214.3

[M+HCOO]-

556.18780

238.8

[M+CH3COO]-

570.20345

233.6

[M+Na-2H]-

532.16427

221.3

[M]+

511.18905

226.2

[M]-

511.19015

226.2

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-(4-methylphenyl)-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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