CID 3010685

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

Structural Information

Molecular Formula
C28H25FN4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)CC(=O)O)C(=O)NC5=C1N=C(C=C5C)F
InChI
InChI=1S/C28H25FN4O4/c1-3-33-26-21(28(36)32-25-16(2)12-23(29)31-27(25)33)13-17(15-30-26)10-11-37-22-9-8-18(14-24(34)35)19-6-4-5-7-20(19)22/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,32,36)(H,34,35)
InChIKey
YUXLHRXTAGCBQN-UHFFFAOYSA-N
Compound name
2-[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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.18597 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.19325 226.4
[M+Na]+ 523.17519 234.9
[M-H]- 499.17869 228.5
[M+NH4]+ 518.21979 229.5
[M+K]+ 539.14913 231.4
[M+H-H2O]+ 483.18323 213.5
[M+HCOO]- 545.18417 233.9
[M+CH3COO]- 559.19982 231.3
[M+Na-2H]- 521.16064 226.7
[M]+ 500.18542 225.9
[M]- 500.18652 225.9
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.