CID 516221

Chembl369812

Structural Information

Molecular Formula
C40H49FN4O3
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)OC6=CC=CC=C6
InChI
InChI=1S/C40H49FN4O3/c1-4-28(3)39(40(46)47)44-26-32(37(27-44)31-10-9-11-33(41)23-31)25-43-20-18-30(19-21-43)38-24-34(42-45(38)5-2)22-29-14-16-36(17-15-29)48-35-12-7-6-8-13-35/h6-17,23-24,28,30,32,37,39H,4-5,18-22,25-27H2,1-3H3,(H,46,47)/t28-,32-,37+,39+/m0/s1
InChIKey
KXMSNVZBMZCZNF-CRJIABDTSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)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

652.37885 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.38613 257.9
[M+Na]+ 675.36807 256.1
[M-H]- 651.37157 267.1
[M+NH4]+ 670.41267 253.7
[M+K]+ 691.34201 248.2
[M+H-H2O]+ 635.37611 242.2
[M+HCOO]- 697.37705 262.1
[M+CH3COO]- 711.39270 258.4
[M+Na-2H]- 673.35352 242.3
[M]+ 652.37830 253.1
[M]- 652.37940 253.1
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.