CID 516266

Chembl367461

Structural Information

Molecular Formula
C35H47FN4O4S
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)S(=O)(=O)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C35H47FN4O4S/c1-6-40-32(20-29(37-40)18-24-10-12-30(13-11-24)45(5,43)44)25-14-16-38(17-15-25)21-27-22-39(33(34(41)42)35(2,3)4)23-31(27)26-8-7-9-28(36)19-26/h7-13,19-20,25,27,31,33H,6,14-18,21-23H2,1-5H3,(H,41,42)/t27-,31+,33-/m0/s1
InChIKey
BRCFAGPWPWYSAX-QOCRQHEPSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.3302 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.33748 253.1
[M+Na]+ 661.31942 254.4
[M-H]- 637.32292 260.7
[M+NH4]+ 656.36402 251.7
[M+K]+ 677.29336 248.3
[M+H-H2O]+ 621.32746 242.6
[M+HCOO]- 683.32840 252.6
[M+CH3COO]- 697.34405 263.2
[M+Na-2H]- 659.30487 241.7
[M]+ 638.32965 252.1
[M]- 638.33075 252.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.