CID 516199

Chembl262663

Structural Information

Molecular Formula
C33H43FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)O)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/C33H43FN4O3/c1-4-38-31(18-28(35-38)16-23-8-10-29(39)11-9-23)24-12-14-36(15-13-24)19-26-20-37(32(22(2)3)33(40)41)21-30(26)25-6-5-7-27(34)17-25/h5-11,17-18,22,24,26,30,32,39H,4,12-16,19-21H2,1-3H3,(H,40,41)/t26-,30+,32+/m0/s1
InChIKey
VDRHHLLGNIGFLU-NNYJQHGCSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-hydroxyphenyl)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

562.3319 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.33918 237.7
[M+Na]+ 585.32112 238.0
[M-H]- 561.32462 243.8
[M+NH4]+ 580.36572 237.6
[M+K]+ 601.29506 230.8
[M+H-H2O]+ 545.32916 224.6
[M+HCOO]- 607.33010 242.1
[M+CH3COO]- 621.34575 240.0
[M+Na-2H]- 583.30657 223.2
[M]+ 562.33135 232.1
[M]- 562.33245 232.1
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.