CID 16074489

(3-fluorocyclobutyl)-[(3s,4s)-3-[[(1s,5r)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenyl-pyrrolidin-1-yl]methanone

Structural Information

Molecular Formula
C29H40FN5O
SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6CC(C6)F)C(C)C
InChI
InChI=1S/C29H40FN5O/c1-18(2)28-32-31-19(3)35(28)26-13-24-9-10-25(14-26)34(24)16-22-15-33(29(36)21-11-23(30)12-21)17-27(22)20-7-5-4-6-8-20/h4-8,18,21-27H,9-17H2,1-3H3/t21?,22-,23?,24-,25+,26?,27-/m1/s1
InChIKey
MQSCRSNGZJOWND-RYGYOSOGSA-N
Compound name
(3-fluorocyclobutyl)-[(3S,4S)-3-[[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.3217 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.32898 222.1
[M+Na]+ 516.31092 223.2
[M-H]- 492.31442 228.8
[M+NH4]+ 511.35552 222.8
[M+K]+ 532.28486 219.7
[M+H-H2O]+ 476.31896 205.5
[M+HCOO]- 538.31990 226.5
[M+CH3COO]- 552.33555 225.8
[M+Na-2H]- 514.29637 206.8
[M]+ 493.32115 225.2
[M]- 493.32225 225.2
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.