CID 3010957

2-(dimethylcarbamoyl)-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
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCN(CC5=C(C=C4)C(=O)O)C(=O)N(C)C)C
InChI
InChI=1S/C29H32N6O5/c1-5-35-25-21(27(36)33(4)23-7-6-12-30-26(23)35)15-18(16-31-25)11-14-40-24-9-8-20(28(37)38)22-17-34(13-10-19(22)24)29(39)32(2)3/h6-9,12,15-16H,5,10-11,13-14,17H2,1-4H3,(H,37,38)
InChIKey
RSGZVFBVQKBPJT-UHFFFAOYSA-N
Compound name
2-(dimethylcarbamoyl)-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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.25068 235.7
[M+Na]+ 567.23262 241.5
[M-H]- 543.23612 239.6
[M+NH4]+ 562.27722 236.5
[M+K]+ 583.20656 241.3
[M+H-H2O]+ 527.24066 222.0
[M+HCOO]- 589.24160 242.2
[M+CH3COO]- 603.25725 239.6
[M+Na-2H]- 565.21807 234.7
[M]+ 544.24285 236.4
[M]- 544.24395 236.4
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.