CID 3012331

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

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=C(C=CC(=C5)C(=O)O)OC)C)C
InChI
InChI=1S/C31H30N4O5/c1-5-35-28-24(30(36)34(3)25-7-6-13-32-29(25)35)16-20(18-33-28)12-14-40-26-10-8-21(15-19(26)2)23-17-22(31(37)38)9-11-27(23)39-4/h6-11,13,15-18H,5,12,14H2,1-4H3,(H,37,38)
InChIKey
LJTOAAPYPWZUAP-UHFFFAOYSA-N
Compound name
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-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2216 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22888 240.0
[M+Na]+ 561.21082 247.7
[M-H]- 537.21432 246.5
[M+NH4]+ 556.25542 240.9
[M+K]+ 577.18476 246.3
[M+H-H2O]+ 521.21886 226.2
[M+HCOO]- 583.21980 250.1
[M+CH3COO]- 597.23545 245.0
[M+Na-2H]- 559.19627 238.3
[M]+ 538.22105 242.9
[M]- 538.22215 242.9
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.