CID 3010745

1-naphthaleneacetic acid, 4-[2-(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
C28H30N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)CC(=O)O)C
InChI
InChI=1S/C28H30N4O4/c1-3-32-26-22(28(35)31(2)23-9-6-13-29-27(23)32)15-18(17-30-26)12-14-36-24-11-10-19(16-25(33)34)20-7-4-5-8-21(20)24/h6,9-11,13,15,17H,3-5,7-8,12,14,16H2,1-2H3,(H,33,34)
InChIKey
ITVKTHICEJZKDM-UHFFFAOYSA-N
Compound name
2-[4-[2-(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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2267 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.23398 223.8
[M+Na]+ 509.21592 230.0
[M-H]- 485.21942 227.1
[M+NH4]+ 504.26052 227.6
[M+K]+ 525.18986 227.2
[M+H-H2O]+ 469.22396 211.1
[M+HCOO]- 531.22490 231.0
[M+CH3COO]- 545.24055 228.5
[M+Na-2H]- 507.20137 223.8
[M]+ 486.22615 222.6
[M]- 486.22725 222.6
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.