CID 27660

Pk 97

Structural Information

Molecular Formula
C20H34N2O4
SMILES
C[N+](C)(C)CCCOC(=O)C1=CC=C(C=C1)C(=O)OCCC[N+](C)(C)C
InChI
InChI=1S/C20H34N2O4/c1-21(2,3)13-7-15-25-19(23)17-9-11-18(12-10-17)20(24)26-16-8-14-22(4,5)6/h9-12H,7-8,13-16H2,1-6H3/q+2
InChIKey
BRZXSNMRZMFEQV-UHFFFAOYSA-N
Compound name
trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxycarbonyl]benzoyl]oxypropyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.25186 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.25914 187.4
[M+Na]+ 389.24108 190.6
[M-H]- 365.24458 193.1
[M+NH4]+ 384.28568 200.5
[M+K]+ 405.21502 179.3
[M+H-H2O]+ 349.24912 185.5
[M+HCOO]- 411.25006 208.2
[M+CH3COO]- 425.26571 213.8
[M+Na-2H]- 387.22653 195.8
[M]+ 366.25131 192.0
[M]- 366.25241 192.0
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.