CID 9045

Win 3286

Structural Information

Molecular Formula
C28H44N4O2
SMILES
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C28H42N4O2/c1-5-31(6-2,23-25-15-11-9-12-16-25)21-19-29-27(33)28(34)30-20-22-32(7-3,8-4)24-26-17-13-10-14-18-26/h9-18H,5-8,19-24H2,1-4H3/p+2
InChIKey
RSNNGKAJXGTEOW-UHFFFAOYSA-P
Compound name
benzyl-[2-[[2-[2-[benzyl(diethyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.34644 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.35372 216.6
[M+Na]+ 491.33566 214.4
[M-H]- 467.33916 223.4
[M+NH4]+ 486.38026 223.8
[M+K]+ 507.30960 200.0
[M+H-H2O]+ 451.34370 211.3
[M+HCOO]- 513.34464 237.3
[M+CH3COO]- 527.36029 236.8
[M+Na-2H]- 489.32111 224.6
[M]+ 468.34589 216.6
[M]- 468.34699 216.6
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.