CID 516227

Chembl175341

Structural Information

Molecular Formula
C35H45FN4O4
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=CC6=C(C=C5)OCO6
InChI
InChI=1S/C35H45FN4O4/c1-4-23(3)34(35(41)42)39-20-27(30(21-39)26-7-6-8-28(36)17-26)19-38-13-11-25(12-14-38)31-18-29(37-40(31)5-2)15-24-9-10-32-33(16-24)44-22-43-32/h6-10,16-18,23,25,27,30,34H,4-5,11-15,19-22H2,1-3H3,(H,41,42)/t23-,27-,30+,34+/m0/s1
InChIKey
YHXSYDDMGBQKTA-NZUHDKDNSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-(1,3-benzodioxol-5-ylmethyl)-2-ethylpyrazol-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

604.34247 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.34975 246.1
[M+Na]+ 627.33169 246.1
[M-H]- 603.33519 255.6
[M+NH4]+ 622.37629 245.0
[M+K]+ 643.30563 242.1
[M+H-H2O]+ 587.33973 235.1
[M+HCOO]- 649.34067 248.8
[M+CH3COO]- 663.35632 248.6
[M+Na-2H]- 625.31714 229.5
[M]+ 604.34192 243.8
[M]- 604.34302 243.8
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.