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]+ 509.218336 231.5
[M+Na]+ 531.200278 238.5
[M-H]- 507.203784 237.5
[M+NH4]+ 526.244883 233.3
[M+K]+ 547.174218 235.8
[M+H-H2O]+ 491.208320 217.8
[M+HCOO]- 553.209261 242.0
[M+CH3COO]- 567.224911 236.6
[M+Na-2H]- 529.185726 231.6
[M]+ 508.21051142 232.1
[M]- 508.21160858 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.