PubChemLite - 52000-81-4 (C38H22N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)CC9=CC=CC=C9)C2=O

InChI

InChI=1S/C38H22N2O4/c41-35-27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-22-9-5-2-6-10-22)18-14-26(32(25)34)24-12-16-28(33(27)31(23)24)36(42)39(35)19-21-7-3-1-4-8-21/h1-18H,19-20H2

InChIKey

YOJIBFGEZMEOMM-UHFFFAOYSA-N

Compound name

7,18-dibenzyl-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	242.3
[M+Na]+	593.14718	265.0
[M+NH4]+	588.19178	251.4
[M+K]+	609.12112	250.7
[M-H]-	569.15068	250.9
[M+Na-2H]-	591.13263	247.8
[M]+	570.15741	248.7
[M]-	570.15851	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.16524

242.3

[M+Na]+

593.14718

265.0

[M+NH4]+

588.19178

251.4

[M+K]+

609.12112

250.7

[M-H]-

569.15068

250.9

[M+Na-2H]-

591.13263

247.8

[M]+

570.15741

248.7

[M]-

570.15851

248.7

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

52000-81-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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