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]+ 374.222696 191.5
[M+Na]+ 396.204638 196.3
[M-H]- 372.208144 193.9
[M+NH4]+ 391.249243 202.6
[M+K]+ 412.178578 187.7
[M+H-H2O]+ 356.212680 179.9
[M+HCOO]- 418.213621 201.5
[M+CH3COO]- 432.229271 198.2
[M+Na-2H]- 394.190086 192.8
[M]+ 373.21487142 187.1
[M]- 373.21596858 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.