CID 3010744

1-naphthalenecarboxylic acid, 4-[2-(2-methoxy-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
C28H30N4O5
SMILES
CCN1C2=C(C=CC(=N2)OC)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)C(=O)O)C
InChI
InChI=1S/C28H30N4O5/c1-4-32-25-21(27(33)31(2)22-10-12-24(36-3)30-26(22)32)15-17(16-29-25)13-14-37-23-11-9-20(28(34)35)18-7-5-6-8-19(18)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,34,35)
InChIKey
MKXQXTVIOHTSCO-UHFFFAOYSA-N
Compound name
4-[2-(2-ethyl-5-methoxy-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-tetrahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.22162 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.22890 227.3
[M+Na]+ 525.21084 233.9
[M-H]- 501.21434 231.0
[M+NH4]+ 520.25544 230.6
[M+K]+ 541.18478 232.3
[M+H-H2O]+ 485.21888 214.6
[M+HCOO]- 547.21982 234.4
[M+CH3COO]- 561.23547 232.1
[M+Na-2H]- 523.19629 226.7
[M]+ 502.22107 227.8
[M]- 502.22217 227.8
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.