CID 3010715

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

Structural Information

Molecular Formula
C30H29ClN4O4
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)CC(C)C(=O)O)C
InChI
InChI=1S/C30H29ClN4O4/c1-4-35-27-23(29(36)34(3)24-10-12-26(31)33-28(24)35)16-19(17-32-27)13-14-39-25-11-9-20(15-18(2)30(37)38)21-7-5-6-8-22(21)25/h5-12,16-18H,4,13-15H2,1-3H3,(H,37,38)
InChIKey
PQVPJMQGPFVHLC-UHFFFAOYSA-N
Compound name
3-[4-[2-(5-chloro-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]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.18774 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.19502 233.5
[M+Na]+ 567.17696 242.6
[M-H]- 543.18046 237.4
[M+NH4]+ 562.22156 236.6
[M+K]+ 583.15090 239.7
[M+H-H2O]+ 527.18500 220.9
[M+HCOO]- 589.18594 237.8
[M+CH3COO]- 603.20159 238.6
[M+Na-2H]- 565.16241 232.9
[M]+ 544.18719 237.8
[M]- 544.18829 237.8
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.