CID 3012336

[1,1'-biphenyl]-3-carboxylic acid, 4'-[2-(11-ethyl-6,11-dihydro-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-4-hydroxy-5-methoxy-3'-methyl-

Structural Information

Molecular Formula
C30H28N4O6
SMILES
CCN1C2=C(C=CC=N2)NC(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC(=C(C(=C5)OC)O)C(=O)O)C
InChI
InChI=1S/C30H28N4O6/c1-4-34-27-22(29(36)33-23-6-5-10-31-28(23)34)13-18(16-32-27)9-11-40-24-8-7-19(12-17(24)2)20-14-21(30(37)38)26(35)25(15-20)39-3/h5-8,10,12-16,35H,4,9,11H2,1-3H3,(H,33,36)(H,37,38)
InChIKey
DHQWROTYKLZHPU-UHFFFAOYSA-N
Compound name
5-[4-[2-(2-ethyl-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]-2-hydroxy-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.20087 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20815 238.3
[M+Na]+ 563.19009 245.2
[M-H]- 539.19359 242.8
[M+NH4]+ 558.23469 237.9
[M+K]+ 579.16403 244.2
[M+H-H2O]+ 523.19813 225.4
[M+HCOO]- 585.19907 246.2
[M+CH3COO]- 599.21472 242.4
[M+Na-2H]- 561.17554 236.8
[M]+ 540.20032 239.2
[M]- 540.20142 239.2
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.