CID 3010952

2,8(1h)-isoquinolinedicarboxylic acid, 5-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-3,4-dihydro-, 2-methyl ester

Structural Information

Molecular Formula
C28H29N5O6
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCN(CC5=C(C=C4)C(=O)O)C(=O)OC)C
InChI
InChI=1S/C28H29N5O6/c1-4-33-24-20(26(34)31(2)22-6-5-11-29-25(22)33)14-17(15-30-24)10-13-39-23-8-7-19(27(35)36)21-16-32(28(37)38-3)12-9-18(21)23/h5-8,11,14-15H,4,9-10,12-13,16H2,1-3H3,(H,35,36)
InChIKey
RHOOHWMOFHGVFS-UHFFFAOYSA-N
Compound name
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]-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.2118 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.21908 232.2
[M+Na]+ 554.20102 238.6
[M-H]- 530.20452 234.9
[M+NH4]+ 549.24562 233.0
[M+K]+ 570.17496 237.8
[M+H-H2O]+ 514.20906 218.7
[M+HCOO]- 576.21000 237.5
[M+CH3COO]- 590.22565 236.1
[M+Na-2H]- 552.18647 231.2
[M]+ 531.21125 233.2
[M]- 531.21235 233.2
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.