CID 39640

Cyclohepta(b)-1,3-dioxolo(4,5-f)indole, 5,6,7,8,9,10-hexahydro-5-(2-thenoyl)-

Structural Information

Molecular Formula
C19H17NO3S
SMILES
C1CCC2=C(C(C1)C(=O)C3=CC=CS3)C4=CC5=C(C=C4N2)OCO5
InChI
InChI=1S/C19H17NO3S/c21-19(17-6-3-7-24-17)11-4-1-2-5-13-18(11)12-8-15-16(23-10-22-15)9-14(12)20-13/h3,6-9,11,20H,1-2,4-5,10H2
InChIKey
GTMIIGKBGLFXQL-UHFFFAOYSA-N
Compound name
13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl(thiophen-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.09293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10021 179.0
[M+Na]+ 362.08215 187.2
[M-H]- 338.08565 189.5
[M+NH4]+ 357.12675 196.1
[M+K]+ 378.05609 186.6
[M+H-H2O]+ 322.09019 176.9
[M+HCOO]- 384.09113 191.4
[M+CH3COO]- 398.10678 190.0
[M+Na-2H]- 360.06760 177.1
[M]+ 339.09238 179.9
[M]- 339.09348 179.9
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.