CID 118434705

Schembl17161488

Structural Information

Molecular Formula
C35H34N2O7
SMILES
CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CNC(CO)C(=O)O
InChI
InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)
InChIKey
UWNXGZKSIKQKAH-UHFFFAOYSA-N
Compound name
2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1122
Patents

594.2366 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.24388 251.4
[M+Na]+ 617.22582 256.5
[M-H]- 593.22932 258.5
[M+NH4]+ 612.27042 249.0
[M+K]+ 633.19976 250.8
[M+H-H2O]+ 577.23386 232.3
[M+HCOO]- 639.23480 259.5
[M+CH3COO]- 653.25045 265.3
[M+Na-2H]- 615.21127 247.3
[M]+ 594.23605 248.9
[M]- 594.23715 248.9
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.