PubChemLite - 82953-57-9 (C48H42N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)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=C9C(C)C)C(C)C)C2=O

InChI

InChI=1S/C48H42N2O4/c1-23(2)27-11-9-12-28(24(3)4)43(27)49-45(51)35-19-15-31-33-17-21-37-42-38(22-18-34(40(33)42)32-16-20-36(46(49)52)41(35)39(31)32)48(54)50(47(37)53)44-29(25(5)6)13-10-14-30(44)26(7)8/h9-26H,1-8H3

InChIKey

NAZODJSYHDYJGP-UHFFFAOYSA-N

Compound name

7,18-bis[2,6-di(propan-2-yl)phenyl]-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]+	711.32173	279.2
[M+Na]+	733.30367	299.3
[M+NH4]+	728.34827	286.2
[M+K]+	749.27761	286.9
[M-H]-	709.30717	287.2
[M+Na-2H]-	731.28912	280.5
[M]+	710.31390	285.0
[M]-	710.31500	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.32173

279.2

[M+Na]+

733.30367

299.3

[M+NH4]+

728.34827

286.2

[M+K]+

749.27761

286.9

[M-H]-

709.30717

287.2

[M+Na-2H]-

731.28912

280.5

[M]+

710.31390

285.0

[M]-

710.31500

285.0

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

82953-57-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe