CID 5496251

(2s)-1-[(2s,4r)-2-hydroxy-5-[[(4s)-3-hydroxychroman-4-yl]amino]-5-oxo-4-(3-pyridylmethyl)pentyl]-4-[(5-phenyl-2-furyl)methyl]-n-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C38H42F3N5O6
SMILES
C1CN([C@@H](CN1CC2=CC=C(O2)C3=CC=CC=C3)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=CN=CC=C4)C(=O)N[C@@H]5C(COC6=CC=CC=C56)O)O
InChI
InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-12-13-33(52-29)26-8-2-1-3-9-26)15-16-46(31)20-28(47)18-27(17-25-7-6-14-42-19-25)36(49)44-35-30-10-4-5-11-34(30)51-23-32(35)48/h1-14,19,27-28,31-32,35,47-48H,15-18,20-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32?,35+/m1/s1
InChIKey
VCNRITFCECGWNQ-YZNDVCFUSA-N
Compound name
(2S)-1-[(2S,4R)-2-hydroxy-5-[[(4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

721.3087 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.31598 261.0
[M+Na]+ 744.29792 256.9
[M-H]- 720.30142 265.9
[M+NH4]+ 739.34252 250.1
[M+K]+ 760.27186 253.8
[M+H-H2O]+ 704.30596 245.1
[M+HCOO]- 766.30690 259.8
[M+CH3COO]- 780.32255 281.1
[M+Na-2H]- 742.28337 254.7
[M]+ 721.30815 253.8
[M]- 721.30925 253.8
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.