CID 3012431

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

Structural Information

Molecular Formula
C32H31N5O5
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)CC(=O)O)C)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C32H31N5O5/c1-4-37-29-25(32(41)36-28-19(2)11-13-33-30(28)37)16-22(18-34-29)12-14-42-26-10-7-23(15-20(26)3)31(40)35-24-8-5-21(6-9-24)17-27(38)39/h5-11,13,15-16,18H,4,12,14,17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)
InChIKey
DVECPABSDAQCBU-UHFFFAOYSA-N
Compound name
2-[4-[[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]-3-methylbenzoyl]amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.23254 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.23982 244.3
[M+Na]+ 588.22176 249.6
[M-H]- 564.22526 249.4
[M+NH4]+ 583.26636 243.0
[M+K]+ 604.19570 248.2
[M+H-H2O]+ 548.22980 230.8
[M+HCOO]- 610.23074 253.2
[M+CH3COO]- 624.24639 247.6
[M+Na-2H]- 586.20721 242.9
[M]+ 565.23199 244.0
[M]- 565.23309 244.0
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.