CID 3012307

[1,1'-biphenyl]-4-carboxylic acid, 4'-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-2'-chloro-

Structural Information

Molecular Formula
C29H25ClN4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC(=C(C=C4)C5=CC=C(C=C5)C(=O)O)Cl)C
InChI
InChI=1S/C29H25ClN4O4/c1-3-34-26-23(28(35)33(2)25-5-4-13-31-27(25)34)15-18(17-32-26)12-14-38-21-10-11-22(24(30)16-21)19-6-8-20(9-7-19)29(36)37/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,36,37)
InChIKey
VAJUEVCADYCOMT-UHFFFAOYSA-N
Compound name
4-[2-chloro-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]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.15643 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.16371 231.3
[M+Na]+ 551.14565 241.0
[M-H]- 527.14915 237.5
[M+NH4]+ 546.19025 233.7
[M+K]+ 567.11959 237.9
[M+H-H2O]+ 511.15369 217.6
[M+HCOO]- 573.15463 238.1
[M+CH3COO]- 587.17028 237.0
[M+Na-2H]- 549.13110 231.1
[M]+ 528.15588 234.4
[M]- 528.15698 234.4
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.