CID 3012321

[1,1'-biphenyl]-4-carboxylic 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-chloro-6-fluoro-3'-methyl-

Structural Information

Molecular Formula
C30H26ClFN4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC(=C(C=C5F)C(=O)O)Cl)C)C
InChI
InChI=1S/C30H26ClFN4O4/c1-4-36-27-22(29(37)35(3)25-6-5-10-33-28(25)36)13-18(16-34-27)9-11-40-26-8-7-19(12-17(26)2)20-14-23(31)21(30(38)39)15-24(20)32/h5-8,10,12-16H,4,9,11H2,1-3H3,(H,38,39)
InChIKey
VINDPKJZUMQXAG-UHFFFAOYSA-N
Compound name
2-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]-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.16266 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.16994 238.8
[M+Na]+ 583.15188 249.6
[M-H]- 559.15538 244.2
[M+NH4]+ 578.19648 240.4
[M+K]+ 599.12582 246.5
[M+H-H2O]+ 543.15992 224.4
[M+HCOO]- 605.16086 244.2
[M+CH3COO]- 619.17651 244.1
[M+Na-2H]- 581.13733 236.2
[M]+ 560.16211 242.2
[M]- 560.16321 242.2
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.