CID 57351574

Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2h,9h)-tetrone, tetrachloro-2,9-dimethyl-

Structural Information

Molecular Formula
C26H10Cl4N2O4
SMILES
CN1C(=O)C2=C3C4=C(C=C2)C5=C6C7=C(C=C5)C(=O)N(C(=O)C7=C(C(=C6C4=C(C(=C3C1=O)Cl)Cl)Cl)Cl)C
InChI
InChI=1S/C26H10Cl4N2O4/c1-31-23(33)9-5-3-7-8-4-6-10-14-12(8)16(20(28)22(30)18(14)26(36)32(2)24(10)34)15-11(7)13(9)17(25(31)35)21(29)19(15)27/h3-6H,1-2H3
InChIKey
OZULJNVTICBDCK-UHFFFAOYSA-N
Compound name
10,11,14,15-tetrachloro-7,18-dimethyl-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

0
References

0
Patents

553.93945 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.94673 221.9
[M+Na]+ 576.92867 235.9
[M-H]- 552.93217 222.7
[M+NH4]+ 571.97327 232.3
[M+K]+ 592.90261 230.8
[M+H-H2O]+ 536.93671 211.9
[M+HCOO]- 598.93765 212.6
[M+CH3COO]- 612.95330 227.6
[M+Na-2H]- 574.91412 222.1
[M]+ 553.93890 233.8
[M]- 553.94000 233.8
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

No patent data available for this compound.