CID 3070720

2-((3-dimethylamino-2-(2-carboxycyclobutylcarbonyloxy))propoxy)bibenzyl hydrochloride

Structural Information

Molecular Formula
C25H31NO5
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC=CC=C2)OC(=O)C3CCC3C(=O)O
InChI
InChI=1S/C25H31NO5/c1-26(2)16-20(31-25(29)22-15-14-21(22)24(27)28)17-30-23-11-7-6-10-19(23)13-12-18-8-4-3-5-9-18/h3-11,20-22H,12-17H2,1-2H3,(H,27,28)
InChIKey
RDAJFJGLPZMUSN-UHFFFAOYSA-N
Compound name
2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

425.2202 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.22748 206.7
[M+Na]+ 448.20942 205.7
[M-H]- 424.21292 214.0
[M+NH4]+ 443.25402 208.4
[M+K]+ 464.18336 207.5
[M+H-H2O]+ 408.21746 190.2
[M+HCOO]- 470.21840 223.2
[M+CH3COO]- 484.23405 233.6
[M+Na-2H]- 446.19487 202.3
[M]+ 425.21965 217.7
[M]- 425.22075 217.7
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