CID 3012444

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

Structural Information

Molecular Formula
C31H30N6O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C31H30N6O5/c1-4-37-27-24(29(38)36(3)25-6-5-14-32-28(25)37)17-20(18-33-27)13-15-42-26-12-11-23(16-19(26)2)35-31(41)34-22-9-7-21(8-10-22)30(39)40/h5-12,14,16-18H,4,13,15H2,1-3H3,(H,39,40)(H2,34,35,41)
InChIKey
KIBHWQVCNHVYEN-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]carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2278 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.23508 244.0
[M+Na]+ 589.21702 249.4
[M-H]- 565.22052 250.6
[M+NH4]+ 584.26162 243.2
[M+K]+ 605.19096 249.2
[M+H-H2O]+ 549.22506 230.1
[M+HCOO]- 611.22600 255.6
[M+CH3COO]- 625.24165 247.9
[M+Na-2H]- 587.20247 244.4
[M]+ 566.22725 244.5
[M]- 566.22835 244.5
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.