CID 3010954

2-acetyl-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
C28H29N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCN(CC5=C(C=C4)C(=O)O)C(=O)C)C
InChI
InChI=1S/C28H29N5O5/c1-4-33-25-21(27(35)31(3)23-6-5-11-29-26(23)33)14-18(15-30-25)10-13-38-24-8-7-20(28(36)37)22-16-32(17(2)34)12-9-19(22)24/h5-8,11,14-15H,4,9-10,12-13,16H2,1-3H3,(H,36,37)
InChIKey
DEYWZHWQINLHNW-UHFFFAOYSA-N
Compound name
2-acetyl-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

515.21686 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.22414 230.0
[M+Na]+ 538.20608 236.8
[M-H]- 514.20958 232.6
[M+NH4]+ 533.25068 231.4
[M+K]+ 554.18002 234.9
[M+H-H2O]+ 498.21412 216.6
[M+HCOO]- 560.21506 235.2
[M+CH3COO]- 574.23071 234.1
[M+Na-2H]- 536.19153 228.7
[M]+ 515.21631 229.8
[M]- 515.21741 229.8
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.