CID 3012358

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

Structural Information

Molecular Formula
C31H29FN4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC(=C(C=C5)F)CC(=O)O)C)C
InChI
InChI=1S/C31H29FN4O4/c1-4-36-29-24(31(39)35(3)26-6-5-12-33-30(26)36)15-20(18-34-29)11-13-40-27-10-8-21(14-19(27)2)22-7-9-25(32)23(16-22)17-28(37)38/h5-10,12,14-16,18H,4,11,13,17H2,1-3H3,(H,37,38)
InChIKey
JQORJUKTPJIQEB-UHFFFAOYSA-N
Compound name
2-[5-[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]-2-fluorophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2173 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.22458 239.5
[M+Na]+ 563.20652 247.7
[M-H]- 539.21002 244.8
[M+NH4]+ 558.25112 240.5
[M+K]+ 579.18046 244.8
[M+H-H2O]+ 523.21456 225.0
[M+HCOO]- 585.21550 248.6
[M+CH3COO]- 599.23115 244.2
[M+Na-2H]- 561.19197 237.1
[M]+ 540.21675 240.4
[M]- 540.21785 240.4
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.