CID 16074491

1-[3-[(3s,4s)-3-[[(1s,5r)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenyl-pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone

Structural Information

Molecular Formula
C32H39N5O2
SMILES
CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC=CC=C6)C(=O)C7CN(C7)C(=O)C
InChI
InChI=1S/C32H39N5O2/c1-21-33-30-10-6-7-11-31(30)37(21)28-14-26-12-13-27(15-28)36(26)19-24-16-35(20-29(24)23-8-4-3-5-9-23)32(39)25-17-34(18-25)22(2)38/h3-11,24-29H,12-20H2,1-2H3/t24-,26-,27+,28?,29-/m1/s1
InChIKey
LQCMSUOKFJYMRR-YUJXVXAFSA-N
Compound name
1-[3-[(3S,4S)-3-[[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.31036 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.31764 226.6
[M+Na]+ 548.29958 228.2
[M-H]- 524.30308 235.5
[M+NH4]+ 543.34418 226.5
[M+K]+ 564.27352 224.3
[M+H-H2O]+ 508.30762 210.3
[M+HCOO]- 570.30856 232.1
[M+CH3COO]- 584.32421 230.4
[M+Na-2H]- 546.28503 213.7
[M]+ 525.30981 231.8
[M]- 525.31091 231.8
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.