CID 3012445

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

Structural Information

Molecular Formula
C31H29N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)C5=CC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C31H29N5O5/c1-4-36-27-24(30(38)35(3)25-6-5-14-32-28(25)36)17-20(18-33-27)13-15-41-26-12-11-23(16-19(26)2)34-29(37)21-7-9-22(10-8-21)31(39)40/h5-12,14,16-18H,4,13,15H2,1-3H3,(H,34,37)(H,39,40)
InChIKey
HMLRDXMJOOUMKW-UHFFFAOYSA-N
Compound name
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-methylphenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.21686 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.22414 240.5
[M+Na]+ 574.20608 246.6
[M-H]- 550.20958 247.0
[M+NH4]+ 569.25068 240.4
[M+K]+ 590.18002 245.8
[M+H-H2O]+ 534.21412 226.8
[M+HCOO]- 596.21506 251.0
[M+CH3COO]- 610.23071 244.8
[M+Na-2H]- 572.19153 239.8
[M]+ 551.21631 241.4
[M]- 551.21741 241.4
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.