CID 3010694

1-naphthalenepropanoic acid, 4-[2-(2-fluoro-11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-

Structural Information

Molecular Formula
C29H27FN4O4
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)CCC(=O)O)C
InChI
InChI=1S/C29H27FN4O4/c1-3-34-27-22(29(37)33(2)23-10-12-25(30)32-28(23)34)16-18(17-31-27)14-15-38-24-11-8-19(9-13-26(35)36)20-6-4-5-7-21(20)24/h4-8,10-12,16-17H,3,9,13-15H2,1-2H3,(H,35,36)
InChIKey
VIBKQJXAYNOUBW-UHFFFAOYSA-N
Compound name
3-[4-[2-(2-ethyl-5-fluoro-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]naphthalen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.20166 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.20894 230.5
[M+Na]+ 537.19088 239.0
[M-H]- 513.19438 233.6
[M+NH4]+ 532.23548 233.6
[M+K]+ 553.16482 235.8
[M+H-H2O]+ 497.19892 217.0
[M+HCOO]- 559.19986 239.0
[M+CH3COO]- 573.21551 235.6
[M+Na-2H]- 535.17633 230.6
[M]+ 514.20111 231.8
[M]- 514.20221 231.8
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.