CID 59523065

4,9-dibromo-2,7-bis(2-octyldodecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetraone

Structural Information

Molecular Formula
C54H84Br2N2O4
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CC(CCCCCCCC)CCCCCCCCCC)Br)C1=O)Br
InChI
InChI=1S/C54H84Br2N2O4/c1-5-9-13-17-21-23-27-31-35-41(33-29-25-19-15-11-7-3)39-57-51(59)43-37-46(56)50-48-44(38-45(55)49(47(43)48)53(57)61)52(60)58(54(50)62)40-42(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-38,41-42H,5-36,39-40H2,1-4H3
InChIKey
NWRUYRQLNMLUMB-UHFFFAOYSA-N
Compound name
2,9-dibromo-6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

982.4798 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.48708 308.4
[M+Na]+ 1005.4690 304.8
[M-H]- 981.47252 306.6
[M+NH4]+ 1000.5136 305.0
[M+K]+ 1021.4430 286.2
[M+H-H2O]+ 965.47706 308.6
[M+HCOO]- 1027.4780 303.1
[M+CH3COO]- 1041.4937 309.6
[M+Na-2H]- 1003.4545 294.4
[M]+ 982.47925 349.8
[M]- 982.48035 349.8
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

patents stripe