CID 3012338

[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]-6-methoxy-3'-methyl-

Structural Information

Molecular Formula
C32H32N4O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C(C=CC(=C5)CC(=O)O)OC)C)C
InChI
InChI=1S/C32H32N4O5/c1-5-36-30-25(32(39)35(3)26-7-6-13-33-31(26)36)17-22(19-34-30)12-14-41-27-11-9-23(15-20(27)2)24-16-21(18-29(37)38)8-10-28(24)40-4/h6-11,13,15-17,19H,5,12,14,18H2,1-4H3,(H,37,38)
InChIKey
CCJDMOGEZAVOBX-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]-4-methoxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.23724 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.24452 244.0
[M+Na]+ 575.22646 251.2
[M-H]- 551.22996 250.3
[M+NH4]+ 570.27106 244.3
[M+K]+ 591.20040 249.7
[M+H-H2O]+ 535.23450 230.0
[M+HCOO]- 597.23544 253.7
[M+CH3COO]- 611.25109 248.5
[M+Na-2H]- 573.21191 241.8
[M]+ 552.23669 247.1
[M]- 552.23779 247.1
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.