PubChemLite - Einecs 223-221-6 (C38H20N2O4)

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=C7C(=CC=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)N5

InChI

InChI=1S/C38H20N2O4/c41-35-24-10-5-4-9-20(24)21-17-18-29-31-22(13-15-26(35)30(21)31)23-14-16-27-33(34(23)39-29)37(43)25-11-6-12-28(32(25)36(27)42)40-38(44)19-7-2-1-3-8-19/h1-18,39H,(H,40,44)

InChIKey

MLXIUWALSIPJQP-UHFFFAOYSA-N

Compound name

N-(6,13,27-trioxo-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1(31),2(15),3,5(14),7(12),8,10,17,19,21,23,25,28(32),29-tetradecaen-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]+	569.14961	229.5
[M+Na]+	591.13155	236.6
[M-H]-	567.13505	237.0
[M+NH4]+	586.17615	235.4
[M+K]+	607.10549	228.6
[M+H-H2O]+	551.13959	211.8
[M+HCOO]-	613.14053	237.8
[M+CH3COO]-	627.15618	233.8
[M+Na-2H]-	589.11700	236.6
[M]+	568.14178	231.5
[M]-	568.14288	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.14961

229.5

[M+Na]+

591.13155

236.6

[M-H]-

567.13505

237.0

[M+NH4]+

586.17615

235.4

[M+K]+

607.10549

228.6

[M+H-H2O]+

551.13959

211.8

[M+HCOO]-

613.14053

237.8

[M+CH3COO]-

627.15618

233.8

[M+Na-2H]-

589.11700

236.6

[M]+

568.14178

231.5

[M]-

568.14288

231.5

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

Einecs 223-221-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe