CID 3010717

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

Structural Information

Molecular Formula
C30H30N4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)CC(C)C(=O)O)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C30H30N4O4/c1-4-34-27-24(29(35)33-26-18(2)11-13-31-28(26)34)16-20(17-32-27)12-14-38-25-10-9-21(15-19(3)30(36)37)22-7-5-6-8-23(22)25/h5-11,13,16-17,19H,4,12,14-15H2,1-3H3,(H,33,35)(H,36,37)
InChIKey
WIFMUMUGAMQJKI-UHFFFAOYSA-N
Compound name
3-[4-[2-(2-ethyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.2267 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.23398 230.1
[M+Na]+ 533.21592 236.5
[M-H]- 509.21942 232.9
[M+NH4]+ 528.26052 232.5
[M+K]+ 549.18986 233.7
[M+H-H2O]+ 493.22396 218.0
[M+HCOO]- 555.22490 237.0
[M+CH3COO]- 569.24055 234.4
[M+Na-2H]- 531.20137 229.9
[M]+ 510.22615 230.1
[M]- 510.22725 230.1
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.