CID 3010958

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

Structural Information

Molecular Formula
C28H32N6O6S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCN(CC5=C(C=C4)C(=O)O)S(=O)(=O)N(C)C)C
InChI
InChI=1S/C28H32N6O6S/c1-5-34-25-21(27(35)32(4)23-7-6-12-29-26(23)34)15-18(16-30-25)11-14-40-24-9-8-20(28(36)37)22-17-33(13-10-19(22)24)41(38,39)31(2)3/h6-9,12,15-16H,5,10-11,13-14,17H2,1-4H3,(H,36,37)
InChIKey
LXMOXRHQYOTQQQ-UHFFFAOYSA-N
Compound name
2-(dimethylsulfamoyl)-5-[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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.2104 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.21768 240.2
[M+Na]+ 603.19962 245.5
[M-H]- 579.20312 243.6
[M+NH4]+ 598.24422 239.8
[M+K]+ 619.17356 246.2
[M+H-H2O]+ 563.20766 228.3
[M+HCOO]- 625.20860 242.2
[M+CH3COO]- 639.22425 258.7
[M+Na-2H]- 601.18507 241.4
[M]+ 580.20985 243.5
[M]- 580.21095 243.5
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.