CID 3010742

1-naphthalenecarboxylic 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]-5,6,7,8-tetrahydro-

Structural Information

Molecular Formula
C27H27FN4O4
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)C(=O)O)C
InChI
InChI=1S/C27H27FN4O4/c1-3-32-24-20(26(33)31(2)21-9-11-23(28)30-25(21)32)14-16(15-29-24)12-13-36-22-10-8-19(27(34)35)17-6-4-5-7-18(17)22/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,34,35)
InChIKey
MKKOWDRWKCIYKE-UHFFFAOYSA-N
Compound name
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]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.20163 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.20891 222.8
[M+Na]+ 513.19085 230.3
[M-H]- 489.19435 225.4
[M+NH4]+ 508.23545 226.7
[M+K]+ 529.16479 227.5
[M+H-H2O]+ 473.19889 209.5
[M+HCOO]- 535.19983 229.3
[M+CH3COO]- 549.21548 227.7
[M+Na-2H]- 511.17630 222.0
[M]+ 490.20108 220.9
[M]- 490.20218 220.9
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.