CID 24844774

102206-85-9

Structural Information

Molecular Formula
C23H38N2O3
SMILES
CC[N+](C)(CC)CCOCCOC(=O)C(C1=CC=CC=C1)[N+]2(CCC=CC2)C
InChI
InChI=1S/C23H38N2O3/c1-5-24(3,6-2)17-18-27-19-20-28-23(26)22(21-13-9-7-10-14-21)25(4)15-11-8-12-16-25/h7-11,13-14,22H,5-6,12,15-20H2,1-4H3/q+2
InChIKey
CISNZXIMCYPCQA-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-[2-[2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.28824 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.29552 199.4
[M+Na]+ 413.27746 199.9
[M-H]- 389.28096 204.1
[M+NH4]+ 408.32206 210.7
[M+K]+ 429.25140 186.6
[M+H-H2O]+ 373.28550 195.4
[M+HCOO]- 435.28644 215.0
[M+CH3COO]- 449.30209 212.3
[M+Na-2H]- 411.26291 206.0
[M]+ 390.28769 198.8
[M]- 390.28879 198.8
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

No patent data available for this compound.