CID 3012345

2-thiophenecarboxylic acid, 4-[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]-3-methylphenyl]-

Structural Information

Molecular Formula
C28H26N4O4S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CSC(=C5)C(=O)O)C)C
InChI
InChI=1S/C28H26N4O4S/c1-4-32-25-21(27(33)31(3)22-6-5-10-29-26(22)32)13-18(15-30-25)9-11-36-23-8-7-19(12-17(23)2)20-14-24(28(34)35)37-16-20/h5-8,10,12-16H,4,9,11H2,1-3H3,(H,34,35)
InChIKey
SOFXBBWPTJJRGO-UHFFFAOYSA-N
Compound name
4-[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]-3-methylphenyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.1675 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.17478 229.6
[M+Na]+ 537.15672 237.8
[M-H]- 513.16022 236.8
[M+NH4]+ 532.20132 234.1
[M+K]+ 553.13066 235.3
[M+H-H2O]+ 497.16476 219.0
[M+HCOO]- 559.16570 237.6
[M+CH3COO]- 573.18135 235.6
[M+Na-2H]- 535.14217 225.5
[M]+ 514.16695 233.4
[M]- 514.16805 233.4
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.