CID 516197

Chembl172013

Structural Information

Molecular Formula
C34H42F4N4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC(F)(F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C34H42F4N4O3/c1-4-42-31(18-28(39-42)16-23-8-10-29(11-9-23)45-34(36,37)38)24-12-14-40(15-13-24)19-26-20-41(32(22(2)3)33(43)44)21-30(26)25-6-5-7-27(35)17-25/h5-11,17-18,22,24,26,30,32H,4,12-16,19-21H2,1-3H3,(H,43,44)/t26-,30+,32+/m0/s1
InChIKey
ZBCNRLKCRTZWSZ-NNYJQHGCSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.3193 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.32658 250.4
[M+Na]+ 653.30852 251.2
[M-H]- 629.31202 253.9
[M+NH4]+ 648.35312 248.1
[M+K]+ 669.28246 243.8
[M+H-H2O]+ 613.31656 234.8
[M+HCOO]- 675.31750 251.1
[M+CH3COO]- 689.33315 263.9
[M+Na-2H]- 651.29397 235.5
[M]+ 630.31875 243.3
[M]- 630.31985 243.3
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.