CID 24180549

Chembl247614

Structural Information

Molecular Formula
C35H41N3O6
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O
InChI
InChI=1S/C35H41N3O6/c1-22-10-8-11-23(2)27(22)20-36-34(42)28-15-9-17-38(28)35(43)29(39)19-25(18-24-12-4-3-5-13-24)33(41)37-32-26-14-6-7-16-31(26)44-21-30(32)40/h3-8,10-14,16,25,28-30,32,39-40H,9,15,17-21H2,1-2H3,(H,36,42)(H,37,41)/t25-,28+,29+,30-,32+/m1/s1
InChIKey
NCENGFDAAPLRTP-KNGUAOONSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-N-[(2,6-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

599.29956 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.30684 243.2
[M+Na]+ 622.28878 239.7
[M-H]- 598.29228 251.2
[M+NH4]+ 617.33338 241.9
[M+K]+ 638.26272 237.3
[M+H-H2O]+ 582.29682 232.2
[M+HCOO]- 644.29776 250.7
[M+CH3COO]- 658.31341 263.6
[M+Na-2H]- 620.27423 235.2
[M]+ 599.29901 239.4
[M]- 599.30011 239.4
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.