CID 3010681

2-[4-[2-(2-chloro-11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]acetic acid

Structural Information

Molecular Formula
C28H25ClN4O4
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)CC(=O)O)C
InChI
InChI=1S/C28H25ClN4O4/c1-3-33-26-21(28(36)32(2)22-9-11-24(29)31-27(22)33)14-17(16-30-26)12-13-37-23-10-8-18(15-25(34)35)19-6-4-5-7-20(19)23/h4-11,14,16H,3,12-13,15H2,1-2H3,(H,34,35)
InChIKey
GFQMCRPFJCADFV-UHFFFAOYSA-N
Compound name
2-[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]naphthalen-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.15643 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.16371 227.3
[M+Na]+ 539.14565 237.5
[M-H]- 515.14915 231.4
[M+NH4]+ 534.19025 231.5
[M+K]+ 555.11959 234.3
[M+H-H2O]+ 499.15369 214.6
[M+HCOO]- 561.15463 233.1
[M+CH3COO]- 575.17028 233.2
[M+Na-2H]- 537.13110 228.3
[M]+ 516.15588 231.4
[M]- 516.15698 231.4
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.