8-(4-methylbenzoyl)-10-phenyl-11a,11b-dihydro-8h-pyrrolo(3',4':3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione (C27H21N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)C2C3C(C4N2N=CC5=CC=CC=C45)C(=O)N(C3=O)C6=CC=CC=C6

InChI

InChI=1S/C27H21N3O3/c1-16-11-13-17(14-12-16)25(31)24-22-21(23-20-10-6-5-7-18(20)15-28-30(23)24)26(32)29(27(22)33)19-8-3-2-4-9-19/h2-15,21-24H,1H3

InChIKey

MZGVLPUBHKJFOJ-UHFFFAOYSA-N

Compound name

11-(4-methylbenzoyl)-14-phenyl-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]+	436.165576	207.1
[M+Na]+	458.147518	215.4
[M-H]-	434.151024	216.1
[M+NH4]+	453.192123	218.2
[M+K]+	474.121458	207.6
[M+H-H2O]+	418.155560	196.2
[M+HCOO]-	480.156501	220.1
[M+CH3COO]-	494.172151	215.3
[M+Na-2H]-	456.132966	203.2
[M]+	435.15775142	206.8
[M]-	435.15884858	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.165576

207.1

[M+Na]+

458.147518

215.4

[M-H]-

434.151024

216.1

[M+NH4]+

453.192123

218.2

[M+K]+

474.121458

207.6

[M+H-H2O]+

418.155560

196.2

[M+HCOO]-

480.156501

220.1

[M+CH3COO]-

494.172151

215.3

[M+Na-2H]-

456.132966

203.2

[M]+

435.15775142

206.8

[M]-

435.15884858

206.8

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

8-(4-methylbenzoyl)-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

Patent stripe