PubChemLite - Einecs 229-141-8 (C32H18N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C3C4=CC=CC=C4N5C3=C6C(=C(C5=O)C7=CC=CC=C7)C8=CC=CC=C8N6C2=O

InChI

InChI=1S/C32H18N2O2/c35-31-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)34-29(27)30-28(22-16-8-10-18-24(22)33(30)31)26(32(34)36)20-13-5-2-6-14-20/h1-18H

InChIKey

GUBZLBFYUBKAGY-UHFFFAOYSA-N

Compound name

9,19-diphenyl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2,4,6,8,12,14,16,18,21-nonaene-10,20-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]+	463.14412	212.3
[M+Na]+	485.12606	225.2
[M-H]-	461.12956	224.7
[M+NH4]+	480.17066	225.8
[M+K]+	501.10000	215.4
[M+H-H2O]+	445.13410	199.9
[M+HCOO]-	507.13504	230.6
[M+CH3COO]-	521.15069	222.1
[M+Na-2H]-	483.11151	215.5
[M]+	462.13629	220.0
[M]-	462.13739	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.14412

212.3

[M+Na]+

485.12606

225.2

[M-H]-

461.12956

224.7

[M+NH4]+

480.17066

225.8

[M+K]+

501.10000

215.4

[M+H-H2O]+

445.13410

199.9

[M+HCOO]-

507.13504

230.6

[M+CH3COO]-

521.15069

222.1

[M+Na-2H]-

483.11151

215.5

[M]+

462.13629

220.0

[M]-

462.13739

220.0

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

Einecs 229-141-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe