CID 60721

120526-90-1

Structural Information

Molecular Formula
C27H44N2O2
SMILES
CCCC(CC1=CC=C(C=C1)OCC[N+](C)(C)C)C2=CC=C(C=C2)OCC[N+](C)(C)C
InChI
InChI=1S/C27H44N2O2/c1-8-9-25(24-12-16-27(17-13-24)31-21-19-29(5,6)7)22-23-10-14-26(15-11-23)30-20-18-28(2,3)4/h10-17,25H,8-9,18-22H2,1-7H3/q+2
InChIKey
DQMXSNBQHYSHQS-UHFFFAOYSA-N
Compound name
trimethyl-[2-[4-[1-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]pentan-2-yl]phenoxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

428.34027 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.34755 211.7
[M+Na]+ 451.32949 213.2
[M-H]- 427.33299 219.5
[M+NH4]+ 446.37409 222.0
[M+K]+ 467.30343 199.4
[M+H-H2O]+ 411.33753 207.3
[M+HCOO]- 473.33847 231.3
[M+CH3COO]- 487.35412 230.4
[M+Na-2H]- 449.31494 218.4
[M]+ 428.33972 215.8
[M]- 428.34082 215.8
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

patents stripe