CID 3012361

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

Structural Information

Molecular Formula
C31H30N4O5
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(=O)O)O)C)C
InChI
InChI=1S/C31H30N4O5/c1-4-35-28-24(30(37)34(3)25-6-5-14-32-29(25)35)17-20(18-33-28)13-15-40-26-12-11-23(16-19(26)2)21-7-9-22(10-8-21)27(36)31(38)39/h5-12,14,16-18,27,36H,4,13,15H2,1-3H3,(H,38,39)
InChIKey
NEIQOFDDEGDSCF-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]-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2216 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22888 237.1
[M+Na]+ 561.21082 243.4
[M-H]- 537.21432 242.3
[M+NH4]+ 556.25542 237.2
[M+K]+ 577.18476 242.0
[M+H-H2O]+ 521.21886 224.1
[M+HCOO]- 583.21980 245.2
[M+CH3COO]- 597.23545 241.3
[M+Na-2H]- 559.19627 235.2
[M]+ 538.22105 237.7
[M]- 538.22215 237.7
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.