PubChemLite - Schembl5759283 (C30H28N6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CN(C5=O)CC6=CC=NC=C6)C

InChI

InChI=1S/C30H28N6O3/c1-3-36-27-23(29(37)34(2)25-7-5-12-32-28(25)36)16-21(17-33-27)11-15-39-26-8-4-6-22-24(26)19-35(30(22)38)18-20-9-13-31-14-10-20/h4-10,12-14,16-17H,3,11,15,18-19H2,1-2H3

InChIKey

VRBZNTBRHSRDMC-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[[1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindol-4-yl]oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	521.22958	237.1
[M+Na]+	543.21152	246.4
[M-H]-	519.21502	243.4
[M+NH4]+	538.25612	239.3
[M+K]+	559.18546	240.6
[M+H-H2O]+	503.21956	221.6
[M+HCOO]-	565.22050	246.2
[M+CH3COO]-	579.23615	241.9
[M+Na-2H]-	541.19697	235.4
[M]+	520.22175	237.9
[M]-	520.22285	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.22958

237.1

[M+Na]+

543.21152

246.4

[M-H]-

519.21502

243.4

[M+NH4]+

538.25612

239.3

[M+K]+

559.18546

240.6

[M+H-H2O]+

503.21956

221.6

[M+HCOO]-

565.22050

246.2

[M+CH3COO]-

579.23615

241.9

[M+Na-2H]-

541.19697

235.4

[M]+

520.22175

237.9

[M]-

520.22285

237.9

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

Schembl5759283

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe