CID 55308

Brn 6247625

Structural Information

Molecular Formula
C22H28N2O6
SMILES
COC(=O)CN(CCN(CC1=CC=CC=C1O)CC(=O)OC)CC2=CC=CC=C2O
InChI
InChI=1S/C22H28N2O6/c1-29-21(27)15-23(13-17-7-3-5-9-19(17)25)11-12-24(16-22(28)30-2)14-18-8-4-6-10-20(18)26/h3-10,25-26H,11-16H2,1-2H3
InChIKey
ACHBABDQYBLQLC-UHFFFAOYSA-N
Compound name
methyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.19473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20201 200.1
[M+Na]+ 439.18395 201.8
[M-H]- 415.18745 205.7
[M+NH4]+ 434.22855 208.8
[M+K]+ 455.15789 201.4
[M+H-H2O]+ 399.19199 190.0
[M+HCOO]- 461.19293 221.3
[M+CH3COO]- 475.20858 231.5
[M+Na-2H]- 437.16940 198.9
[M]+ 416.19418 205.7
[M]- 416.19528 205.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.