CID 5464652

5-((2s)-4-(3-pyridylmethyl)-2-(n-(2,2,2-trifluoroethyl)carbamoyl)piperazinyl)(4s,2r)-n-((1s,2r)-2-hydroxyindanyl)-4-hydroxy-2-benzylpentanamide

Structural Information

Molecular Formula
C34H40F3N5O4
SMILES
C1CN([C@@H](CN1CC2=CN=CC=C2)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C34H40F3N5O4/c35-34(36,37)22-39-33(46)29-21-41(19-24-9-6-12-38-18-24)13-14-42(29)20-27(43)16-26(15-23-7-2-1-3-8-23)32(45)40-31-28-11-5-4-10-25(28)17-30(31)44/h1-12,18,26-27,29-31,43-44H,13-17,19-22H2,(H,39,46)(H,40,45)/t26-,27+,29+,30-,31+/m1/s1
InChIKey
QZFMDUIJQLWDSF-VGWIIAMSSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

639.3032 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31048 244.8
[M+Na]+ 662.29242 241.6
[M-H]- 638.29592 245.7
[M+NH4]+ 657.33702 240.6
[M+K]+ 678.26636 235.3
[M+H-H2O]+ 622.30046 230.0
[M+HCOO]- 684.30140 246.9
[M+CH3COO]- 698.31705 266.6
[M+Na-2H]- 660.27787 238.9
[M]+ 639.30265 235.9
[M]- 639.30375 235.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.