CID 3012464

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

Structural Information

Molecular Formula
C31H37N5O5
SMILES
CCC(CC)(CNC(=O)C1=CC(=C(C=C1)OCCC2=CC3=C(N=C2)N(C4=C(C=CC=N4)N(C3=O)C)CC)C)C(=O)O
InChI
InChI=1S/C31H37N5O5/c1-6-31(7-2,30(39)40)19-34-28(37)22-11-12-25(20(4)16-22)41-15-13-21-17-23-26(33-18-21)36(8-3)27-24(10-9-14-32-27)35(5)29(23)38/h9-12,14,16-18H,6-8,13,15,19H2,1-5H3,(H,34,37)(H,39,40)
InChIKey
BVNVGNMEUQSUAM-UHFFFAOYSA-N
Compound name
2-ethyl-2-[[[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]amino]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.2795 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.28678 243.0
[M+Na]+ 582.26872 247.5
[M-H]- 558.27222 246.1
[M+NH4]+ 577.31332 243.1
[M+K]+ 598.24266 247.6
[M+H-H2O]+ 542.27676 230.6
[M+HCOO]- 604.27770 251.2
[M+CH3COO]- 618.29335 256.9
[M+Na-2H]- 580.25417 242.3
[M]+ 559.27895 245.8
[M]- 559.28005 245.8
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.