CID 3012421

1-[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-3-methyl-benzoyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C30H33N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)N5CCC(CC5)C(=O)O)C)C
InChI
InChI=1S/C30H33N5O5/c1-4-35-26-23(29(37)33(3)24-6-5-12-31-27(24)35)17-20(18-32-26)11-15-40-25-8-7-22(16-19(25)2)28(36)34-13-9-21(10-14-34)30(38)39/h5-8,12,16-18,21H,4,9-11,13-15H2,1-3H3,(H,38,39)
InChIKey
BFWOWJOVFOPPSV-UHFFFAOYSA-N
Compound name
1-[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]-3-methylbenzoyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.24817 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.25545 237.6
[M+Na]+ 566.23739 242.5
[M-H]- 542.24089 241.8
[M+NH4]+ 561.28199 236.6
[M+K]+ 582.21133 240.8
[M+H-H2O]+ 526.24543 223.1
[M+HCOO]- 588.24637 242.3
[M+CH3COO]- 602.26202 240.7
[M+Na-2H]- 564.22284 233.9
[M]+ 543.24762 235.4
[M]- 543.24872 235.4
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.