CID 3010722

1-naphthalenepropanoic 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]-.beta.-methyl-

Structural Information

Molecular Formula
C30H30N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)C(C)CC(=O)O)C
InChI
InChI=1S/C30H30N4O4/c1-4-34-28-24(30(37)33(3)25-10-7-14-31-29(25)34)17-20(18-32-28)13-15-38-26-12-11-21(19(2)16-27(35)36)22-8-5-6-9-23(22)26/h5-12,14,17-19H,4,13,15-16H2,1-3H3,(H,35,36)
InChIKey
MRARQTBZPVEGDP-UHFFFAOYSA-N
Compound name
3-[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]naphthalen-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.2267 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.23398 230.2
[M+Na]+ 533.21592 237.0
[M-H]- 509.21942 234.1
[M+NH4]+ 528.26052 233.1
[M+K]+ 549.18986 234.6
[M+H-H2O]+ 493.22396 217.6
[M+HCOO]- 555.22490 238.4
[M+CH3COO]- 569.24055 235.0
[M+Na-2H]- 531.20137 230.2
[M]+ 510.22615 231.6
[M]- 510.22725 231.6
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.