CID 455037

Chembl325764

Structural Information

Molecular Formula
C37H47N5O7S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC=CC=C4)[C@@H](CC(=O)NCC(CO)O)O)C
InChI
InChI=1S/C37H47N5O7S/c1-37(2)33(35(49)40-28(18-24-12-6-3-7-13-24)29(45)20-30(46)38-22-27(44)23-43)42-36(50-37)32(34(48)39-21-26-16-10-5-11-17-26)41-31(47)19-25-14-8-4-9-15-25/h3-17,27-29,32-33,36,42-45H,18-23H2,1-2H3,(H,38,46)(H,39,48)(H,40,49)(H,41,47)/t27?,28-,29-,32-,33+,36-/m1/s1
InChIKey
FCGNRJHYPARKOT-YAMXIGGASA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R,3R)-5-(2,3-dihydroxypropylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.31964 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.32692 254.1
[M+Na]+ 728.30886 244.7
[M-H]- 704.31236 256.6
[M+NH4]+ 723.35346 248.8
[M+K]+ 744.28280 243.8
[M+H-H2O]+ 688.31690 245.1
[M+HCOO]- 750.31784 257.4
[M+CH3COO]- 764.33349 278.6
[M+Na-2H]- 726.29431 279.1
[M]+ 705.31909 293.1
[M]- 705.32019 293.1
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.