CID 167962

W-84 dibromide

Structural Information

Molecular Formula
C32H44N4O4
SMILES
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O)CCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C32H44N4O4/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40/h7-10,15-18H,5-6,11-14,19-24H2,1-4H3/q+2
InChIKey
WDAXQFXYXWPELC-UHFFFAOYSA-N
Compound name
3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

37
Patents

548.33624 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.34352 232.6
[M+Na]+ 571.32546 244.4
[M+NH4]+ 566.37006 238.8
[M+K]+ 587.29940 242.0
[M-H]- 547.32896 237.9
[M+Na-2H]- 569.31091 235.9
[M]+ 548.33569 236.3
[M]- 548.33679 236.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe