CID 3010749

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

Structural Information

Molecular Formula
C29H31ClN4O4
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)CCC(=O)O)C
InChI
InChI=1S/C29H31ClN4O4/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/h8,10-12,16-17H,3-7,9,13-15H2,1-2H3,(H,35,36)
InChIKey
UZCWIHBVFRTRSK-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]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.20337 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.21065 232.0
[M+Na]+ 557.19259 239.9
[M-H]- 533.19609 235.1
[M+NH4]+ 552.23719 235.3
[M+K]+ 573.16653 236.5
[M+H-H2O]+ 517.20063 218.9
[M+HCOO]- 579.20157 234.8
[M+CH3COO]- 593.21722 236.5
[M+Na-2H]- 555.17804 230.7
[M]+ 534.20282 233.7
[M]- 534.20392 233.7
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.