PubChemLite - 78151-58-3 (C40H42N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCCCCC)C1=O

InChI

InChI=1S/C40H42N2O4/c1-3-5-7-9-11-13-23-41-37(43)29-19-15-25-27-17-21-31-36-32(40(46)42(39(31)45)24-14-12-10-8-6-4-2)22-18-28(34(27)36)26-16-20-30(38(41)44)35(29)33(25)26/h15-22H,3-14,23-24H2,1-2H3

InChIKey

YFGMQDNQVFJKTR-UHFFFAOYSA-N

Compound name

7,18-dioctyl-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]+	615.32173	263.7
[M+Na]+	637.30367	267.5
[M-H]-	613.30717	263.9
[M+NH4]+	632.34827	268.3
[M+K]+	653.27761	258.4
[M+H-H2O]+	597.31171	246.3
[M+HCOO]-	659.31265	266.8
[M+CH3COO]-	673.32830	264.9
[M+Na-2H]-	635.28912	261.9
[M]+	614.31390	273.0
[M]-	614.31500	273.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.32173

263.7

[M+Na]+

637.30367

267.5

[M-H]-

613.30717

263.9

[M+NH4]+

632.34827

268.3

[M+K]+

653.27761

258.4

[M+H-H2O]+

597.31171

246.3

[M+HCOO]-

659.31265

266.8

[M+CH3COO]-

673.32830

264.9

[M+Na-2H]-

635.28912

261.9

[M]+

614.31390

273.0

[M]-

614.31500

273.0

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

78151-58-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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