CID 3012324

[1,1'-biphenyl]-4-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]-2,3'-dimethyl-

Structural Information

Molecular Formula
C32H32N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C(C=C(C=C5)CC(=O)O)C)C)C
InChI
InChI=1S/C32H32N4O4/c1-5-36-30-26(32(39)35(4)27-7-6-13-33-31(27)36)17-23(19-34-30)12-14-40-28-11-9-24(16-21(28)3)25-10-8-22(15-20(25)2)18-29(37)38/h6-11,13,15-17,19H,5,12,14,18H2,1-4H3,(H,37,38)
InChIKey
MQWRIYVACSYUPQ-UHFFFAOYSA-N
Compound name
2-[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]-3-methylphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2424 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.24968 241.7
[M+Na]+ 559.23162 249.3
[M-H]- 535.23512 248.0
[M+NH4]+ 554.27622 242.8
[M+K]+ 575.20556 246.7
[M+H-H2O]+ 519.23966 227.9
[M+HCOO]- 581.24060 251.4
[M+CH3COO]- 595.25625 246.4
[M+Na-2H]- 557.21707 239.2
[M]+ 536.24185 243.6
[M]- 536.24295 243.6
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.