CID 3012332

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

Structural Information

Molecular Formula
C29H25FN4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC(=C(C=C5)F)C(=O)O)C
InChI
InChI=1S/C29H25FN4O4/c1-3-34-26-23(28(35)33(2)25-5-4-13-31-27(25)34)15-18(17-32-26)12-14-38-21-9-6-19(7-10-21)20-8-11-24(30)22(16-20)29(36)37/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,36,37)
InChIKey
LVHXIXARNVWCNP-UHFFFAOYSA-N
Compound name
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]phenyl]-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.186 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.19328 230.3
[M+Na]+ 535.17522 238.7
[M-H]- 511.17872 235.6
[M+NH4]+ 530.21982 232.2
[M+K]+ 551.14916 235.8
[M+H-H2O]+ 495.18326 216.1
[M+HCOO]- 557.18420 240.1
[M+CH3COO]- 571.19985 235.6
[M+Na-2H]- 533.16067 229.7
[M]+ 512.18545 230.2
[M]- 512.18655 230.2
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.