PubChemLite - 83054-80-2 (C52H50N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H50N2O4/c1-49(2,3)27-13-23-37(51(7,8)9)39(25-27)53-45(55)33-19-15-29-31-17-21-35-44-36(22-18-32(42(31)44)30-16-20-34(46(53)56)43(33)41(29)30)48(58)54(47(35)57)40-26-28(50(4,5)6)14-24-38(40)52(10,11)12/h13-26H,1-12H3

InChIKey

BIYPCKKQAHLMHG-UHFFFAOYSA-N

Compound name

7,18-bis(2,5-ditert-butylphenyl)-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]+	767.38438	310.2
[M+Na]+	789.36632	312.6
[M-H]-	765.36982	316.1
[M+NH4]+	784.41092	307.7
[M+K]+	805.34026	308.3
[M+H-H2O]+	749.37436	290.4
[M+HCOO]-	811.37530	303.7
[M+CH3COO]-	825.39095	307.9
[M+Na-2H]-	787.35177	309.1
[M]+	766.37655	315.4
[M]-	766.37765	315.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.38438

310.2

[M+Na]+

789.36632

312.6

[M-H]-

765.36982

316.1

[M+NH4]+

784.41092

307.7

[M+K]+

805.34026

308.3

[M+H-H2O]+

749.37436

290.4

[M+HCOO]-

811.37530

303.7

[M+CH3COO]-

825.39095

307.9

[M+Na-2H]-

787.35177

309.1

[M]+

766.37655

315.4

[M]-

766.37765

315.4

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

83054-80-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe