CID 3012326

[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-chloro-3'-methyl-

Structural Information

Molecular Formula
C31H29ClN4O4
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)Cl)C)C
InChI
InChI=1S/C31H29ClN4O4/c1-4-36-29-24(31(39)35(3)26-6-5-12-33-30(26)36)15-21(18-34-29)11-13-40-27-10-8-22(14-19(27)2)23-9-7-20(16-25(23)32)17-28(37)38/h5-10,12,14-16,18H,4,11,13,17H2,1-3H3,(H,37,38)
InChIKey
XPRCZAGHSDXGEX-UHFFFAOYSA-N
Compound name
2-[3-chloro-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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.18774 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.19502 240.4
[M+Na]+ 579.17696 249.9
[M-H]- 555.18046 246.5
[M+NH4]+ 574.22156 242.0
[M+K]+ 595.15090 246.8
[M+H-H2O]+ 539.18500 226.5
[M+HCOO]- 601.18594 246.5
[M+CH3COO]- 615.20159 245.5
[M+Na-2H]- 577.16241 238.5
[M]+ 556.18719 244.4
[M]- 556.18829 244.4
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.