CID 17598

(oxalylbis(iminoethylene))bis(diethyl(o-fluorobenzyl)ammonium iodide)

Structural Information

Molecular Formula
C28H42F2N4O2
SMILES
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1F)CC2=CC=CC=C2F
InChI
InChI=1S/C28H40F2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
InChIKey
ULNPMRFTOGYOGV-UHFFFAOYSA-P
Compound name
2-[[2-[2-[diethyl-[(2-fluorophenyl)methyl]azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-[(2-fluorophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.32758 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.33486 222.6
[M+Na]+ 527.31680 222.4
[M-H]- 503.32030 227.4
[M+NH4]+ 522.36140 228.9
[M+K]+ 543.29074 207.2
[M+H-H2O]+ 487.32484 215.8
[M+HCOO]- 549.32578 241.1
[M+CH3COO]- 563.34143 244.2
[M+Na-2H]- 525.30225 228.2
[M]+ 504.32703 221.1
[M]- 504.32813 221.1
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.