CID 3012343

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

Structural Information

Molecular Formula
C27H24N4O4S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC=C(S5)C(=O)O)C
InChI
InChI=1S/C27H24N4O4S/c1-3-31-24-20(26(32)30(2)21-5-4-13-28-25(21)31)15-17(16-29-24)12-14-35-19-8-6-18(7-9-19)22-10-11-23(36-22)27(33)34/h4-11,13,15-16H,3,12,14H2,1-2H3,(H,33,34)
InChIKey
ODJXSHLSOPRJDN-UHFFFAOYSA-N
Compound name
5-[4-[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]phenyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.15182 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.15910 224.8
[M+Na]+ 523.14104 232.8
[M-H]- 499.14454 231.8
[M+NH4]+ 518.18564 229.6
[M+K]+ 539.11498 230.3
[M+H-H2O]+ 483.14908 214.2
[M+HCOO]- 545.15002 233.2
[M+CH3COO]- 559.16567 231.0
[M+Na-2H]- 521.12649 221.8
[M]+ 500.15127 227.9
[M]- 500.15237 227.9
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.