PubChemLite - Einecs 250-980-0 (C38H22N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC=C(C=C9)C)C2=O

InChI

InChI=1S/C38H22N2O4/c1-19-3-7-21(8-4-19)39-35(41)27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)22-9-5-20(2)6-10-22)18-14-26(32(25)34)24-12-16-28(36(39)42)33(27)31(23)24/h3-18H,1-2H3

InChIKey

FLJPTGKMAMMVDC-UHFFFAOYSA-N

Compound name

7,18-bis(4-methylphenyl)-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]+	571.16524	245.3
[M+Na]+	593.14718	253.1
[M-H]-	569.15068	253.4
[M+NH4]+	588.19178	250.4
[M+K]+	609.12112	245.1
[M+H-H2O]+	553.15522	225.3
[M+HCOO]-	615.15616	250.8
[M+CH3COO]-	629.17181	249.1
[M+Na-2H]-	591.13263	246.8
[M]+	570.15741	249.2
[M]-	570.15851	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.16524

245.3

[M+Na]+

593.14718

253.1

[M-H]-

569.15068

253.4

[M+NH4]+

588.19178

250.4

[M+K]+

609.12112

245.1

[M+H-H2O]+

553.15522

225.3

[M+HCOO]-

615.15616

250.8

[M+CH3COO]-

629.17181

249.1

[M+Na-2H]-

591.13263

246.8

[M]+

570.15741

249.2

[M]-

570.15851

249.2

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

Einecs 250-980-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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