CID 3012312

[1,1'-biphenyl]-4-propionic 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]-3'-methyl-

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)CCC(=O)O)C)C
InChI
InChI=1S/C32H32N4O4/c1-4-36-30-26(32(39)35(3)27-6-5-16-33-31(27)36)19-23(20-34-30)15-17-40-28-13-12-25(18-21(28)2)24-10-7-22(8-11-24)9-14-29(37)38/h5-8,10-13,16,18-20H,4,9,14-15,17H2,1-3H3,(H,37,38)
InChIKey
WHJDLHCKGNAWRJ-UHFFFAOYSA-N
Compound name
3-[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

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.24968 240.6
[M+Na]+ 559.23162 247.5
[M-H]- 535.23512 246.6
[M+NH4]+ 554.27622 241.5
[M+K]+ 575.20556 244.7
[M+H-H2O]+ 519.23966 226.7
[M+HCOO]- 581.24060 250.4
[M+CH3COO]- 595.25625 245.1
[M+Na-2H]- 557.21707 239.0
[M]+ 536.24185 242.1
[M]- 536.24295 242.1
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.