CID 5479519

Chembl293777

Structural Information

Molecular Formula
C31H43N3O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C31H43N3O4/c1-31(2,3)33-30(38)26-15-9-10-16-34(26)20-24(35)18-23(17-21-11-5-4-6-12-21)29(37)32-28-25-14-8-7-13-22(25)19-27(28)36/h4-8,11-14,23-24,26-28,35-36H,9-10,15-20H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+,26+,27-,28+/m1/s1
InChIKey
VYIHZJSZTPZPBS-GMKPQLIGSA-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]-N-tert-butylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.3254 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.33268 226.8
[M+Na]+ 544.31462 223.2
[M-H]- 520.31812 230.7
[M+NH4]+ 539.35922 230.8
[M+K]+ 560.28856 219.2
[M+H-H2O]+ 504.32266 217.4
[M+HCOO]- 566.32360 234.6
[M+CH3COO]- 580.33925 248.2
[M+Na-2H]- 542.30007 221.2
[M]+ 521.32485 220.8
[M]- 521.32595 220.8
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.