CID 3010956

2-(ethylcarbamoyl)-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
C29H32N6O5
SMILES
CCNC(=O)N1CCC2=C(C=CC(=C2C1)C(=O)O)OCCC3=CC4=C(N=C3)N(C5=C(C=CC=N5)N(C4=O)C)CC
InChI
InChI=1S/C29H32N6O5/c1-4-30-29(39)34-13-10-19-22(17-34)20(28(37)38)8-9-24(19)40-14-11-18-15-21-25(32-16-18)35(5-2)26-23(7-6-12-31-26)33(3)27(21)36/h6-9,12,15-16H,4-5,10-11,13-14,17H2,1-3H3,(H,30,39)(H,37,38)
InChIKey
DQSAMFIEYDLHSB-UHFFFAOYSA-N
Compound name
2-(ethylcarbamoyl)-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

544.2434 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.25068 237.5
[M+Na]+ 567.23262 243.1
[M-H]- 543.23612 240.1
[M+NH4]+ 562.27722 237.7
[M+K]+ 583.20656 241.8
[M+H-H2O]+ 527.24066 223.8
[M+HCOO]- 589.24160 243.5
[M+CH3COO]- 603.25725 240.8
[M+Na-2H]- 565.21807 236.9
[M]+ 544.24285 237.1
[M]- 544.24395 237.1
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.