CID 516225

Chembl368375

Structural Information

Molecular Formula
C34H45FN4O3
SMILES
CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=C(C=C5)O
InChI
InChI=1S/C34H45FN4O3/c1-4-23(3)33(34(41)42)38-21-27(31(22-38)26-7-6-8-28(35)18-26)20-37-15-13-25(14-16-37)32-19-29(36-39(32)5-2)17-24-9-11-30(40)12-10-24/h6-12,18-19,23,25,27,31,33,40H,4-5,13-17,20-22H2,1-3H3,(H,41,42)/t23-,27-,31+,33+/m0/s1
InChIKey
AYQPUUZHDGKDRB-MQMFKJKRSA-N
Compound name
(2R,3S)-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-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.3476 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.35488 241.7
[M+Na]+ 599.33682 241.4
[M-H]- 575.34032 247.5
[M+NH4]+ 594.38142 240.9
[M+K]+ 615.31076 234.0
[M+H-H2O]+ 559.34486 228.3
[M+HCOO]- 621.34580 245.7
[M+CH3COO]- 635.36145 254.8
[M+Na-2H]- 597.32227 226.6
[M]+ 576.34705 236.3
[M]- 576.34815 236.3
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.