CID 489318

Chembl3632860

Structural Information

Molecular Formula
C36H46FN5O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H]([C@@H]([C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)F)O)CC5=CN=CC=C5
InChI
InChI=1S/C36H46FN5O4/c1-36(2,3)40-35(46)29-22-41(21-25-12-9-15-38-20-25)16-17-42(29)23-31(44)32(37)28(18-24-10-5-4-6-11-24)34(45)39-33-27-14-8-7-13-26(27)19-30(33)43/h4-15,20,28-33,43-44H,16-19,21-23H2,1-3H3,(H,39,45)(H,40,46)/t28-,29+,30-,31-,32-,33+/m1/s1
InChIKey
KFBCFYNJFLJDPD-BDMNMGLZSA-N
Compound name
(2S)-1-[(2R,3R,4S)-4-benzyl-3-fluoro-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

631.3534 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.36068 246.4
[M+Na]+ 654.34262 241.8
[M-H]- 630.34612 249.8
[M+NH4]+ 649.38722 242.5
[M+K]+ 670.31656 237.0
[M+H-H2O]+ 614.35066 233.7
[M+HCOO]- 676.35160 249.0
[M+CH3COO]- 690.36725 268.2
[M+Na-2H]- 652.32807 239.8
[M]+ 631.35285 239.5
[M]- 631.35395 239.5
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.