CID 3010693

1-naphthalenepropanoic 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]-

Structural Information

Molecular Formula
C29H27ClN4O4
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)CCC(=O)O)C
InChI
InChI=1S/C29H27ClN4O4/c1-3-34-27-22(29(37)33(2)23-10-12-25(30)32-28(23)34)16-18(17-31-27)14-15-38-24-11-8-19(9-13-26(35)36)20-6-4-5-7-21(20)24/h4-8,10-12,16-17H,3,9,13-15H2,1-2H3,(H,35,36)
InChIKey
SJGUOYAEBCOVOJ-UHFFFAOYSA-N
Compound name
3-[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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.17206 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.17934 231.4
[M+Na]+ 553.16128 241.2
[M-H]- 529.16478 235.3
[M+NH4]+ 548.20588 235.0
[M+K]+ 569.13522 237.7
[M+H-H2O]+ 513.16932 218.5
[M+HCOO]- 575.17026 236.8
[M+CH3COO]- 589.18591 236.8
[M+Na-2H]- 551.14673 231.9
[M]+ 530.17151 235.7
[M]- 530.17261 235.7
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.