CID 516235

Chembl174004

Structural Information

Molecular Formula
C40H49FN4O2
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)C6=CC=CC=C6
InChI
InChI=1S/C40H49FN4O2/c1-4-28(3)39(40(46)47)44-26-34(37(27-44)33-12-9-13-35(41)23-33)25-43-20-18-32(19-21-43)38-24-36(42-45(38)5-2)22-29-14-16-31(17-15-29)30-10-7-6-8-11-30/h6-17,23-24,28,32,34,37,39H,4-5,18-22,25-27H2,1-3H3,(H,46,47)/t28-,34-,37+,39+/m0/s1
InChIKey
CAGZIBHOJDZLGX-WUSDWFAZSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenylphenyl)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

636.384 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.39128 256.2
[M+Na]+ 659.37322 254.7
[M-H]- 635.37672 265.3
[M+NH4]+ 654.41782 252.7
[M+K]+ 675.34716 245.9
[M+H-H2O]+ 619.38126 240.5
[M+HCOO]- 681.38220 260.3
[M+CH3COO]- 695.39785 256.9
[M+Na-2H]- 657.35867 240.2
[M]+ 636.38345 250.1
[M]- 636.38455 250.1
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.