CID 469070

Nickelous tetrakis-decoxy[?]tetrone

Structural Information

Molecular Formula
C82H112N4O8
SMILES
CCCCCCCCCCOC1=C2CC3=C(C=CC(=C3)NC(=O)C4=CC(=CC=C4)C(=O)NC5=CC(=C(C=C5)OCCCCCCCCCC)CC6=C(C=CC(=C6)NC(=O)C7=CC=CC(=C7)C(=O)NC(=C2)C=C1)OCCCCCCCCCC)OCCCCCCCCCC
InChI
InChI=1S/C82H112N4O8/c1-5-9-13-17-21-25-29-33-51-91-75-47-43-71-59-67(75)57-68-60-72(44-48-76(68)92-52-34-30-26-22-18-14-10-6-2)84-80(88)65-41-38-42-66(56-65)82(90)86-74-46-50-78(94-54-36-32-28-24-20-16-12-8-4)70(62-74)58-69-61-73(85-81(89)64-40-37-39-63(55-64)79(87)83-71)45-49-77(69)93-53-35-31-27-23-19-15-11-7-3/h37-50,55-56,59-62H,5-36,51-54,57-58H2,1-4H3,(H,83,87)(H,84,88)(H,85,89)(H,86,90)
InChIKey
YGJMJRACNYHLLU-UHFFFAOYSA-N
Compound name
4,20,24,40-tetrakis-decoxy-8,16,28,36-tetrazaheptacyclo[35.3.1.13,7.110,14.117,21.123,27.130,34]hexatetraconta-1(40),3,5,7(46),10(45),11,13,17(44),18,20,23,25,27(43),30,32,34(42),37(41),38-octadecaene-9,15,29,35-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1280.848 Da
Monoisotopic Mass

25.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1281.8553 352.1
[M+Na]+ 1303.8372 361.5
[M-H]- 1279.8407 345.5
[M+NH4]+ 1298.8818 352.3
[M+K]+ 1319.8112 336.9
[M+H-H2O]+ 1263.8453 325.2
[M+HCOO]- 1325.8462 351.7
[M+CH3COO]- 1339.8619 352.7
[M+Na-2H]- 1301.8227 355.5
[M]+ 1280.8475 374.1
[M]- 1280.8485 374.1
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.