CID 3012310

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

Structural Information

Molecular Formula
C31H30N4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)C)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C31H30N4O4/c1-4-35-29-25(31(38)34-28-19(2)11-13-32-30(28)35)16-22(18-33-29)12-14-39-26-10-9-24(15-20(26)3)23-7-5-21(6-8-23)17-27(36)37/h5-11,13,15-16,18H,4,12,14,17H2,1-3H3,(H,34,38)(H,36,37)
InChIKey
OKMIJDBPLVNOSH-UHFFFAOYSA-N
Compound name
2-[4-[4-[2-(2-ethyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2267 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.23398 236.7
[M+Na]+ 545.21592 243.6
[M-H]- 521.21942 241.7
[M+NH4]+ 540.26052 237.5
[M+K]+ 561.18986 240.4
[M+H-H2O]+ 505.22396 223.4
[M+HCOO]- 567.22490 245.4
[M+CH3COO]- 581.24055 241.0
[M+Na-2H]- 543.20137 235.2
[M]+ 522.22615 236.4
[M]- 522.22725 236.4
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.