PubChemLite - 59442-38-5 (C30H22N2O4)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCC)C1=O

InChI

InChI=1S/C30H22N2O4/c1-3-13-31-27(33)19-9-5-15-17-7-11-21-26-22(30(36)32(14-4-2)29(21)35)12-8-18(24(17)26)16-6-10-20(28(31)34)25(19)23(15)16/h5-12H,3-4,13-14H2,1-2H3

InChIKey

GEIYCUVJOKJQPO-UHFFFAOYSA-N

Compound name

7,18-dipropyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

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]+	475.16524	220.3
[M+Na]+	497.14718	229.3
[M-H]-	473.15068	223.2
[M+NH4]+	492.19178	231.1
[M+K]+	513.12112	221.7
[M+H-H2O]+	457.15522	205.2
[M+HCOO]-	519.15616	227.5
[M+CH3COO]-	533.17181	226.4
[M+Na-2H]-	495.13263	224.0
[M]+	474.15741	227.7
[M]-	474.15851	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.16524

220.3

[M+Na]+

497.14718

229.3

[M-H]-

473.15068

223.2

[M+NH4]+

492.19178

231.1

[M+K]+

513.12112

221.7

[M+H-H2O]+

457.15522

205.2

[M+HCOO]-

519.15616

227.5

[M+CH3COO]-

533.17181

226.4

[M+Na-2H]-

495.13263

224.0

[M]+

474.15741

227.7

[M]-

474.15851

227.7

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

59442-38-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe