CID 14618068

82953-57-9

Structural Information

Molecular Formula
C48H42N2O4
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

compound 2d structure
1
Annotation Hits

39
References

1522
Patents

710.31445 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.32173 282.8
[M+Na]+ 733.30367 284.8
[M-H]- 709.30717 288.7
[M+NH4]+ 728.34827 281.7
[M+K]+ 749.27761 279.1
[M+H-H2O]+ 693.31171 262.7
[M+HCOO]- 755.31265 280.3
[M+CH3COO]- 769.32830 281.9
[M+Na-2H]- 731.28912 274.9
[M]+ 710.31390 287.3
[M]- 710.31500 287.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.