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

literature stripe

Patent stripe

patents stripe