CID 3012462

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

Structural Information

Molecular Formula
C28H31N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NC(C)(C)C(=O)O)C)C
InChI
InChI=1S/C28H31N5O5/c1-6-33-23-20(26(35)32(5)21-8-7-12-29-24(21)33)15-18(16-30-23)11-13-38-22-10-9-19(14-17(22)2)25(34)31-28(3,4)27(36)37/h7-10,12,14-16H,6,11,13H2,1-5H3,(H,31,34)(H,36,37)
InChIKey
ZNCLUSNKLXGPPC-UHFFFAOYSA-N
Compound name
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]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.23254 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.23982 230.9
[M+Na]+ 540.22176 236.9
[M-H]- 516.22526 234.7
[M+NH4]+ 535.26636 232.8
[M+K]+ 556.19570 237.4
[M+H-H2O]+ 500.22980 219.2
[M+HCOO]- 562.23074 240.2
[M+CH3COO]- 576.24639 249.0
[M+Na-2H]- 538.20721 231.6
[M]+ 517.23199 233.0
[M]- 517.23309 233.0
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.