CID 3010741

1-naphthalenecarboxylic acid, 4-[2-(2-chloro-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
C27H27ClN4O4
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)C(=O)O)C
InChI
InChI=1S/C27H27ClN4O4/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
RDOKQDBKJIRBLX-UHFFFAOYSA-N
Compound name
4-[2-(5-chloro-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]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.1721 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.17938 223.9
[M+Na]+ 529.16132 232.7
[M-H]- 505.16482 227.4
[M+NH4]+ 524.20592 228.3
[M+K]+ 545.13526 229.7
[M+H-H2O]+ 489.16936 211.2
[M+HCOO]- 551.17030 227.4
[M+CH3COO]- 565.18595 229.2
[M+Na-2H]- 527.14677 223.6
[M]+ 506.17155 225.1
[M]- 506.17265 225.1
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.