CID 3012311

[1,1'-biphenyl]-4-acetic acid, 4'-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-.alpha.,3'-dimethyl-

Structural Information

Molecular Formula
C32H32N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC=C(C=C5)C(C)C(=O)O)C)C
InChI
InChI=1S/C32H32N4O4/c1-5-36-29-26(31(37)35(4)27-7-6-15-33-30(27)36)18-22(19-34-29)14-16-40-28-13-12-25(17-20(28)2)24-10-8-23(9-11-24)21(3)32(38)39/h6-13,15,17-19,21H,5,14,16H2,1-4H3,(H,38,39)
InChIKey
XHBVHXAYNAKPHR-UHFFFAOYSA-N
Compound name
2-[4-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2424 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.24968 238.8
[M+Na]+ 559.23162 245.4
[M-H]- 535.23512 244.9
[M+NH4]+ 554.27622 239.7
[M+K]+ 575.20556 243.3
[M+H-H2O]+ 519.23966 225.3
[M+HCOO]- 581.24060 247.7
[M+CH3COO]- 595.25625 243.3
[M+Na-2H]- 557.21707 236.5
[M]+ 536.24185 239.9
[M]- 536.24295 239.9
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.