CID 3012334

[1,1'-biphenyl]-3-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]-4-hydroxy-3'-methyl-

Structural Information

Molecular Formula
C30H28N4O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC(=C(C=C5)O)C(=O)O)C)C
InChI
InChI=1S/C30H28N4O5/c1-4-34-27-23(29(36)33(3)24-6-5-12-31-28(24)34)15-19(17-32-27)11-13-39-26-10-8-20(14-18(26)2)21-7-9-25(35)22(16-21)30(37)38/h5-10,12,14-17,35H,4,11,13H2,1-3H3,(H,37,38)
InChIKey
CMXRDNBVKDKSTC-UHFFFAOYSA-N
Compound name
5-[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]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.206 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.21328 236.1
[M+Na]+ 547.19522 243.9
[M-H]- 523.19872 241.8
[M+NH4]+ 542.23982 237.1
[M+K]+ 563.16916 242.2
[M+H-H2O]+ 507.20326 223.0
[M+HCOO]- 569.20420 245.3
[M+CH3COO]- 583.21985 241.0
[M+Na-2H]- 545.18067 234.6
[M]+ 524.20545 237.3
[M]- 524.20655 237.3
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.