8-benzoyl-8-methyl-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(C2C(C3N1N=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6

InChI

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

InChIKey

CBDNGZBGXXDVRS-UHFFFAOYSA-N

Compound name

11-benzoyl-11-methyl-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	206.9
[M+Na]+	458.147518	215.6
[M-H]-	434.151024	215.8
[M+NH4]+	453.192123	219.8
[M+K]+	474.121458	207.8
[M+H-H2O]+	418.155560	195.2
[M+HCOO]-	480.156501	220.0
[M+CH3COO]-	494.172151	215.2
[M+Na-2H]-	456.132966	204.6
[M]+	435.15775142	206.5
[M]-	435.15884858	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.165576

206.9

[M+Na]+

458.147518

215.6

[M-H]-

434.151024

215.8

[M+NH4]+

453.192123

219.8

[M+K]+

474.121458

207.8

[M+H-H2O]+

418.155560

195.2

[M+HCOO]-

480.156501

220.0

[M+CH3COO]-

494.172151

215.2

[M+Na-2H]-

456.132966

204.6

[M]+

435.15775142

206.5

[M]-

435.15884858

206.5

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

8-benzoyl-8-methyl-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