CID 16074480

1-(8-{[(3s,4s)-1-(cyclopropanoyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl}(1s,5r)-8-azabicyclo[3.2.1]oct-3-yl)-5-acetyl-2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine

Structural Information

Molecular Formula
C31H40FN5O2
SMILES
CC1=NC2=C(N1C3C[C@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)C(=O)C7CC7)CCN(C2)C(=O)C
InChI
InChI=1S/C31H40FN5O2/c1-19-33-29-18-34(20(2)38)11-10-30(29)37(19)27-13-25-8-9-26(14-27)36(25)16-23-15-35(31(39)21-6-7-21)17-28(23)22-4-3-5-24(32)12-22/h3-5,12,21,23,25-28H,6-11,13-18H2,1-2H3/t23-,25-,26+,27?,28-/m1/s1
InChIKey
MEJGYOCLOGTMQY-MSPRPQSXSA-N
Compound name
1-[1-[(1R,5S)-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.3166 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.32388 235.0
[M+Na]+ 556.30582 239.2
[M-H]- 532.30932 242.0
[M+NH4]+ 551.35042 236.4
[M+K]+ 572.27976 229.8
[M+H-H2O]+ 516.31386 224.5
[M+HCOO]- 578.31480 237.6
[M+CH3COO]- 592.33045 237.7
[M+Na-2H]- 554.29127 219.1
[M]+ 533.31605 231.0
[M]- 533.31715 231.0
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.