CID 3010698

3-[4-[2-(11-ethyl-2-fluoro-4-methyl-6-oxo-5h-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]propanoic acid

Structural Information

Molecular Formula
C29H27FN4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)CCC(=O)O)C(=O)NC5=C1N=C(C=C5C)F
InChI
InChI=1S/C29H27FN4O4/c1-3-34-27-22(29(37)33-26-17(2)14-24(30)32-28(26)34)15-18(16-31-27)12-13-38-23-10-8-19(9-11-25(35)36)20-6-4-5-7-21(20)23/h4-8,10,14-16H,3,9,11-13H2,1-2H3,(H,33,37)(H,35,36)
InChIKey
VMHGKMRZYYSLAE-UHFFFAOYSA-N
Compound name
3-[4-[2-(2-ethyl-5-fluoro-7-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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.20894 230.5
[M+Na]+ 537.19088 238.5
[M-H]- 513.19438 232.4
[M+NH4]+ 532.23548 233.0
[M+K]+ 553.16482 234.8
[M+H-H2O]+ 497.19892 217.4
[M+HCOO]- 559.19986 237.6
[M+CH3COO]- 573.21551 234.9
[M+Na-2H]- 535.17633 230.3
[M]+ 514.20111 230.2
[M]- 514.20221 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.