CID 3012316

[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]-3'-methyl-

Structural Information

Molecular Formula
C31H30N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC=CC(=C5)CC(=O)O)C)C
InChI
InChI=1S/C31H30N4O4/c1-4-35-29-25(31(38)34(3)26-9-6-13-32-30(26)35)17-22(19-33-29)12-14-39-27-11-10-24(15-20(27)2)23-8-5-7-21(16-23)18-28(36)37/h5-11,13,15-17,19H,4,12,14,18H2,1-3H3,(H,36,37)
InChIKey
FQBFJJFQXUQVFC-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]-3-methylphenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2267 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.23398 236.6
[M+Na]+ 545.21592 244.0
[M-H]- 521.21942 242.8
[M+NH4]+ 540.26052 238.1
[M+K]+ 561.18986 241.3
[M+H-H2O]+ 505.22396 222.9
[M+HCOO]- 567.22490 246.7
[M+CH3COO]- 581.24055 241.5
[M+Na-2H]- 543.20137 235.5
[M]+ 522.22615 237.9
[M]- 522.22725 237.9
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.