PubChemLite - 67075-37-0 (C40H26N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)CCC9=CC=CC=C9)C2=O

InChI

InChI=1S/C40H26N2O4/c43-37-29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)22-20-24-9-5-2-6-10-24)18-14-28(34(27)36)26-12-16-30(35(29)33(25)26)38(44)41(37)21-19-23-7-3-1-4-8-23/h1-18H,19-22H2

InChIKey

IIKSFQIOFHBWSO-UHFFFAOYSA-N

Compound name

7,18-bis(2-phenylethyl)-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]+	599.19658	248.8
[M+Na]+	621.17852	254.1
[M-H]-	597.18202	255.7
[M+NH4]+	616.22312	252.2
[M+K]+	637.15246	245.5
[M+H-H2O]+	581.18656	228.1
[M+HCOO]-	643.18750	253.8
[M+CH3COO]-	657.20315	251.3
[M+Na-2H]-	619.16397	250.8
[M]+	598.18875	252.1
[M]-	598.18985	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.19658

248.8

[M+Na]+

621.17852

254.1

[M-H]-

597.18202

255.7

[M+NH4]+

616.22312

252.2

[M+K]+

637.15246

245.5

[M+H-H2O]+

581.18656

228.1

[M+HCOO]-

643.18750

253.8

[M+CH3COO]-

657.20315

251.3

[M+Na-2H]-

619.16397

250.8

[M]+

598.18875

252.1

[M]-

598.18985

252.1

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

67075-37-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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