PubChemLite - Einecs 219-167-8 (C42H23N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=C(N5)C7=C(C=C6)C(=O)C8=C(C7=O)C=CC=C8NC(=O)C9=CC=CC=C9

InChI

InChI=1S/C42H23N3O6/c46-37-27-19-17-23-24-18-20-28-34(40(49)26-14-8-16-30(32(26)38(28)47)44-42(51)22-11-5-2-6-12-22)36(24)45-35(23)33(27)39(48)25-13-7-15-29(31(25)37)43-41(50)21-9-3-1-4-10-21/h1-20,45H,(H,43,50)(H,44,51)

InChIKey

WZSLDJBBPHUGJT-UHFFFAOYSA-N

Compound name

N-(24-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(17),2(15),3,5(14),7(12),8,10,18(27),20(25),21,23,28-dodecaen-8-yl)benzamide

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]+	666.16598	249.2
[M+Na]+	688.14792	256.7
[M-H]-	664.15142	261.7
[M+NH4]+	683.19252	251.5
[M+K]+	704.12186	250.8
[M+H-H2O]+	648.15596	233.9
[M+HCOO]-	710.15690	262.9
[M+CH3COO]-	724.17255	253.7
[M+Na-2H]-	686.13337	253.4
[M]+	665.15815	253.9
[M]-	665.15925	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.16598

249.2

[M+Na]+

688.14792

256.7

[M-H]-

664.15142

261.7

[M+NH4]+

683.19252

251.5

[M+K]+

704.12186

250.8

[M+H-H2O]+

648.15596

233.9

[M+HCOO]-

710.15690

262.9

[M+CH3COO]-

724.17255

253.7

[M+Na-2H]-

686.13337

253.4

[M]+

665.15815

253.9

[M]-

665.15925

253.9

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

Einecs 219-167-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe