CID 3038966

Dl-2-(2-phenacylethyl)-1,2,3,4,6,7,12,12a-octahydro(2',1':6,1)pyrido(3,4-b)indole

Structural Information

Molecular Formula
C24H27N3O
SMILES
C1CN2CC3=C(CC2CN1CCCC(=O)C4=CC=CC=C4)C5=CC=CC=C5N3
InChI
InChI=1S/C24H27N3O/c28-24(18-7-2-1-3-8-18)11-6-12-26-13-14-27-17-23-21(15-19(27)16-26)20-9-4-5-10-22(20)25-23/h1-5,7-10,19,25H,6,11-17H2
InChIKey
QIRUTDIHRCMUHE-UHFFFAOYSA-N
Compound name
1-phenyl-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.21542 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.22270 191.5
[M+Na]+ 396.20464 196.3
[M-H]- 372.20814 193.9
[M+NH4]+ 391.24924 202.6
[M+K]+ 412.17858 187.7
[M+H-H2O]+ 356.21268 179.9
[M+HCOO]- 418.21362 201.5
[M+CH3COO]- 432.22927 198.2
[M+Na-2H]- 394.19009 192.8
[M]+ 373.21487 187.1
[M]- 373.21597 187.1
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.