CID 3012320

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

Structural Information

Molecular Formula
C30H27ClN4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC(=C(C=C5)C(=O)O)Cl)C)C
InChI
InChI=1S/C30H27ClN4O4/c1-4-35-27-23(29(36)34(3)25-6-5-12-32-28(25)35)15-19(17-33-27)11-13-39-26-10-8-20(14-18(26)2)21-7-9-22(30(37)38)24(31)16-21/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,37,38)
InChIKey
IYVKUUADHIENGR-UHFFFAOYSA-N
Compound name
2-chloro-4-[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]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.17206 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.17934 236.4
[M+Na]+ 565.16128 246.4
[M-H]- 541.16478 242.7
[M+NH4]+ 560.20588 238.5
[M+K]+ 581.13522 243.4
[M+H-H2O]+ 525.16932 222.7
[M+HCOO]- 587.17026 242.8
[M+CH3COO]- 601.18591 241.9
[M+Na-2H]- 563.14673 235.0
[M]+ 542.17151 240.2
[M]- 542.17261 240.2
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.