CID 3010746

1-naphthaleneacetic 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]-5,6,7,8-tetrahydro-

Structural Information

Molecular Formula
C28H29ClN4O4
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)CC(=O)O)C
InChI
InChI=1S/C28H29ClN4O4/c1-3-33-26-21(28(36)32(2)22-9-11-24(29)31-27(22)33)14-17(16-30-26)12-13-37-23-10-8-18(15-25(34)35)19-6-4-5-7-20(19)23/h8-11,14,16H,3-7,12-13,15H2,1-2H3,(H,34,35)
InChIKey
JMUISRBEMQHTEI-UHFFFAOYSA-N
Compound name
2-[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]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.18774 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.19502 228.0
[M+Na]+ 543.17696 236.3
[M-H]- 519.18046 231.2
[M+NH4]+ 538.22156 231.8
[M+K]+ 559.15090 233.1
[M+H-H2O]+ 503.18500 215.1
[M+HCOO]- 565.18594 231.1
[M+CH3COO]- 579.20159 232.9
[M+Na-2H]- 541.16241 227.1
[M]+ 520.18719 229.4
[M]- 520.18829 229.4
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.