CID 3070726

2-((3-dimethylamino-2-(2-carboxyethoxy))propoxy)-3'-methoxybibenzyl hydrochloride

Structural Information

Molecular Formula
C23H31NO5
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OCCC(=O)O
InChI
InChI=1S/C23H31NO5/c1-24(2)16-21(28-14-13-23(25)26)17-29-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)27-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,25,26)
InChIKey
DKVIXUUKLNERMX-UHFFFAOYSA-N
Compound name
3-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

401.2202 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.22748 199.7
[M+Na]+ 424.20942 201.9
[M-H]- 400.21292 205.0
[M+NH4]+ 419.25402 209.5
[M+K]+ 440.18336 200.3
[M+H-H2O]+ 384.21746 189.7
[M+HCOO]- 446.21840 220.0
[M+CH3COO]- 460.23405 228.0
[M+Na-2H]- 422.19487 198.4
[M]+ 401.21965 206.4
[M]- 401.22075 206.4
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