CID 3012404

[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]-3'-(hydroxymethyl)-

Structural Information

Molecular Formula
C31H30N4O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC=C(C=C5)CC(=O)O)CO)C
InChI
InChI=1S/C31H30N4O5/c1-3-35-29-25(31(39)34(2)26-5-4-13-32-30(26)35)15-21(18-33-29)12-14-40-27-11-10-23(17-24(27)19-36)22-8-6-20(7-9-22)16-28(37)38/h4-11,13,15,17-18,36H,3,12,14,16,19H2,1-2H3,(H,37,38)
InChIKey
BSRKTYCHBABFDT-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-(hydroxymethyl)phenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2216 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22888 238.9
[M+Na]+ 561.21082 245.4
[M-H]- 537.21432 243.9
[M+NH4]+ 556.25542 238.9
[M+K]+ 577.18476 243.3
[M+H-H2O]+ 521.21886 225.3
[M+HCOO]- 583.21980 247.7
[M+CH3COO]- 597.23545 243.0
[M+Na-2H]- 559.19627 237.7
[M]+ 538.22105 239.8
[M]- 538.22215 239.8
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.