CID 3012341

3-[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]phenyl]isoxazole-5-carboxylic acid

Structural Information

Molecular Formula
C26H23N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=NOC(=C5)C(=O)O)C
InChI
InChI=1S/C26H23N5O5/c1-3-31-23-19(25(32)30(2)21-5-4-11-27-24(21)31)13-16(15-28-23)10-12-35-18-8-6-17(7-9-18)20-14-22(26(33)34)36-29-20/h4-9,11,13-15H,3,10,12H2,1-2H3,(H,33,34)
InChIKey
CJKLRLRBWOCORV-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]phenyl]-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.16992 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.17720 221.1
[M+Na]+ 508.15914 229.8
[M-H]- 484.16264 227.9
[M+NH4]+ 503.20374 223.2
[M+K]+ 524.13308 228.5
[M+H-H2O]+ 468.16718 207.9
[M+HCOO]- 530.16812 231.9
[M+CH3COO]- 544.18377 227.5
[M+Na-2H]- 506.14459 220.2
[M]+ 485.16937 223.8
[M]- 485.17047 223.8
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.