PubChemLite - 6424-77-7 (C38H22N2O6)

Structural Information

Molecular Formula

SMILES

COC1=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)OC)C2=O

InChI

InChI=1S/C38H22N2O6/c1-45-21-7-3-19(4-8-21)39-35(41)27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-5-9-22(46-2)10-6-20)18-14-26(32(25)34)24-12-16-28(36(39)42)33(27)31(23)24/h3-18H,1-2H3

InChIKey

VZFVREBNFMQPSI-UHFFFAOYSA-N

Compound name

7,18-bis(4-methoxyphenyl)-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]+	603.15505	249.2
[M+Na]+	625.13699	255.9
[M-H]-	601.14049	257.2
[M+NH4]+	620.18159	252.6
[M+K]+	641.11093	250.2
[M+H-H2O]+	585.14503	228.8
[M+HCOO]-	647.14597	254.7
[M+CH3COO]-	661.16162	252.5
[M+Na-2H]-	623.12244	251.4
[M]+	602.14722	255.5
[M]-	602.14832	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.15505

249.2

[M+Na]+

625.13699

255.9

[M-H]-

601.14049

257.2

[M+NH4]+

620.18159

252.6

[M+K]+

641.11093

250.2

[M+H-H2O]+

585.14503

228.8

[M+HCOO]-

647.14597

254.7

[M+CH3COO]-

661.16162

252.5

[M+Na-2H]-

623.12244

251.4

[M]+

602.14722

255.5

[M]-

602.14832

255.5

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

6424-77-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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