CID 3010697

1-naphthalenepropanoic acid, 4-[2-(11-ethyl-6,11-dihydro-2, 5-dimethyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-

Structural Information

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

510.2267 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.23398 232.9
[M+Na]+ 533.21592 240.8
[M-H]- 509.21942 237.1
[M+NH4]+ 528.26052 236.2
[M+K]+ 549.18986 237.9
[M+H-H2O]+ 493.22396 220.1
[M+HCOO]- 555.22490 241.9
[M+CH3COO]- 569.24055 238.0
[M+Na-2H]- 531.20137 232.9
[M]+ 510.22615 235.2
[M]- 510.22725 235.2
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.