CID 3010683

1-naphthaleneacetic acid, 4-[2-(2-chloro-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
C28H25ClN4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)CC(=O)O)C(=O)NC5=C1N=C(C=C5C)Cl
InChI
InChI=1S/C28H25ClN4O4/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
NWSOVMMXTLJTPL-UHFFFAOYSA-N
Compound name
2-[4-[2-(5-chloro-2-ethyl-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

516.15643 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.16371 227.1
[M+Na]+ 539.14565 237.0
[M-H]- 515.14915 230.2
[M+NH4]+ 534.19025 230.8
[M+K]+ 555.11959 233.3
[M+H-H2O]+ 499.15369 214.9
[M+HCOO]- 561.15463 231.6
[M+CH3COO]- 575.17028 232.5
[M+Na-2H]- 537.13110 227.9
[M]+ 516.15588 229.7
[M]- 516.15698 229.7
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.