CID 3012315

[1,1'-biphenyl]-3-acetic 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]-

Structural Information

Molecular Formula
C30H28N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC=CC(=C5)CC(=O)O)C
InChI
InChI=1S/C30H28N4O4/c1-3-34-28-25(30(37)33(2)26-8-5-14-31-29(26)34)17-21(19-32-28)13-15-38-24-11-9-22(10-12-24)23-7-4-6-20(16-23)18-27(35)36/h4-12,14,16-17,19H,3,13,15,18H2,1-2H3,(H,35,36)
InChIKey
QVBJWBLRFZWLTK-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]phenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.21106 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.21834 231.5
[M+Na]+ 531.20028 238.5
[M-H]- 507.20378 237.5
[M+NH4]+ 526.24488 233.3
[M+K]+ 547.17422 235.8
[M+H-H2O]+ 491.20832 217.8
[M+HCOO]- 553.20926 242.0
[M+CH3COO]- 567.22491 236.6
[M+Na-2H]- 529.18573 231.6
[M]+ 508.21051 232.1
[M]- 508.21161 232.1
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.