CID 3012406

[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]-2-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=C(C=C(C=C5)CC(=O)O)O)C)C
InChI
InChI=1S/C31H30N4O5/c1-4-35-29-24(31(39)34(3)25-6-5-12-32-30(25)35)15-21(18-33-29)11-13-40-27-10-8-22(14-19(27)2)23-9-7-20(16-26(23)36)17-28(37)38/h5-10,12,14-16,18,36H,4,11,13,17H2,1-3H3,(H,37,38)
InChIKey
PGALJPKKRNNOCK-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]-3-hydroxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2216 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22888 240.1
[M+Na]+ 561.21082 247.4
[M-H]- 537.21432 245.5
[M+NH4]+ 556.25542 240.5
[M+K]+ 577.18476 245.5
[M+H-H2O]+ 521.21886 226.8
[M+HCOO]- 583.21980 248.9
[M+CH3COO]- 597.23545 244.5
[M+Na-2H]- 559.19627 238.1
[M]+ 538.22105 241.5
[M]- 538.22215 241.5
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.