CID 24887

10066-69-0

Structural Information

Molecular Formula
C36H56N2O4
SMILES
CC[N+](C)(CC)CCCCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCCCC[N+](C)(CC)CC)C3=CC=CC=C3
InChI
InChI=1S/C36H56N2O4/c1-7-37(5,8-2)25-17-19-27-41-35(39)33-31(29-21-13-11-14-22-29)34(32(33)30-23-15-12-16-24-30)36(40)42-28-20-18-26-38(6,9-3)10-4/h11-16,21-24,31-34H,7-10,17-20,25-28H2,1-6H3/q+2
InChIKey
QNTDVSYNDOVKBK-UHFFFAOYSA-N
Compound name
4-[3-[4-[diethyl(methyl)azaniumyl]butoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxybutyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.424 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.43128 254.5
[M+Na]+ 603.41322 250.5
[M-H]- 579.41672 262.9
[M+NH4]+ 598.45782 251.6
[M+K]+ 619.38716 239.7
[M+H-H2O]+ 563.42126 241.7
[M+HCOO]- 625.42220 268.3
[M+CH3COO]- 639.43785 257.2
[M+Na-2H]- 601.39867 254.4
[M]+ 580.42345 267.0
[M]- 580.42455 267.0
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.