CID 381746

Nsc668606

Structural Information

Molecular Formula
C44H40N2O4
SMILES
C1=CC=C2C(=C1)C3=C(N2CCCCCCCCCCCCN4C5=CC=CC=C5C6=C4C7=C(C=C6)C(=O)C=CC7=O)C8=C(C=C3)C(=O)C=CC8=O
InChI
InChI=1S/C44H40N2O4/c47-37-23-25-39(49)41-33(37)21-19-31-29-15-9-11-17-35(29)45(43(31)41)27-13-7-5-3-1-2-4-6-8-14-28-46-36-18-12-10-16-30(36)32-20-22-34-38(48)24-26-40(50)42(34)44(32)46/h9-12,15-26H,1-8,13-14,27-28H2
InChIKey
CYXGDDYVRJVDBH-UHFFFAOYSA-N
Compound name
11-[12-(1,4-dioxobenzo[a]carbazol-11-yl)dodecyl]benzo[a]carbazole-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.2988 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.30608 270.0
[M+Na]+ 683.28802 276.9
[M-H]- 659.29152 278.5
[M+NH4]+ 678.33262 275.3
[M+K]+ 699.26196 266.0
[M+H-H2O]+ 643.29606 255.2
[M+HCOO]- 705.29700 280.6
[M+CH3COO]- 719.31265 273.3
[M+Na-2H]- 681.27347 264.4
[M]+ 660.29825 278.2
[M]- 660.29935 278.2
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.