CID 3012423

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

Structural Information

Molecular Formula
C32H31N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NC5=CC=CC(=C5)CC(=O)O)C)C
InChI
InChI=1S/C32H31N5O5/c1-4-37-29-25(32(41)36(3)26-9-6-13-33-30(26)37)17-22(19-34-29)12-14-42-27-11-10-23(15-20(27)2)31(40)35-24-8-5-7-21(16-24)18-28(38)39/h5-11,13,15-17,19H,4,12,14,18H2,1-3H3,(H,35,40)(H,38,39)
InChIKey
RMWWTFMTFGJEJH-UHFFFAOYSA-N
Compound name
2-[3-[[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]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.23254 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.23982 244.4
[M+Na]+ 588.22176 250.1
[M-H]- 564.22526 250.6
[M+NH4]+ 583.26636 243.7
[M+K]+ 604.19570 249.1
[M+H-H2O]+ 548.22980 230.5
[M+HCOO]- 610.23074 254.6
[M+CH3COO]- 624.24639 248.3
[M+Na-2H]- 586.20721 243.2
[M]+ 565.23199 245.6
[M]- 565.23309 245.6
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.