CID 58233

2-methyl-5-(gamma-(p-fluorobenzoyl)propyl)-1,2,3,4,5,6,7,8-octahydro-2,5-indolodiazocine

Structural Information

Molecular Formula
C25H30FN3O
SMILES
CC1CC2=C(CCNC(CN1)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2
InChI
InChI=1S/C25H30FN3O/c1-17-15-24-22(21-6-2-3-7-23(21)29-24)13-14-27-20(16-28-17)5-4-8-25(30)18-9-11-19(26)12-10-18/h2-3,6-7,9-12,17,20,27-29H,4-5,8,13-16H2,1H3
InChIKey
NELXIQANQPYCSY-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-(3-methyl-4,7,17-triazatricyclo[8.7.0.011,16]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

407.2373 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.24458 197.7
[M+Na]+ 430.22652 202.3
[M-H]- 406.23002 193.7
[M+NH4]+ 425.27112 203.1
[M+K]+ 446.20046 193.5
[M+H-H2O]+ 390.23456 189.9
[M+HCOO]- 452.23550 205.0
[M+CH3COO]- 466.25115 202.2
[M+Na-2H]- 428.21197 194.8
[M]+ 407.23675 188.1
[M]- 407.23785 188.1
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.