CID 455025

Penicillin deriv. 66

Structural Information

Molecular Formula
C38H49N5O5S
SMILES
CC(C)CNC(=O)C[C@@H]([C@@H](CC1=CC=CC=C1)NC(=O)[C@H]2C(S[C@@H](N2)[C@@H](C(=O)NCC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4)(C)C)O
InChI
InChI=1S/C38H49N5O5S/c1-25(2)23-39-31(45)22-30(44)29(20-26-14-8-5-9-15-26)41-36(48)34-38(3,4)49-37(43-34)33(35(47)40-24-28-18-12-7-13-19-28)42-32(46)21-27-16-10-6-11-17-27/h5-19,25,29-30,33-34,37,43-44H,20-24H2,1-4H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t29-,30+,33-,34+,37-/m1/s1
InChIKey
VASWCZNNYHXDLS-DQKWKFQLSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R,3S)-3-hydroxy-5-(2-methylpropylamino)-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

687.34546 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.35274 258.0
[M+Na]+ 710.33468 249.9
[M-H]- 686.33818 263.0
[M+NH4]+ 705.37928 255.0
[M+K]+ 726.30862 247.6
[M+H-H2O]+ 670.34272 248.2
[M+HCOO]- 732.34366 263.4
[M+CH3COO]- 746.35931 280.1
[M+Na-2H]- 708.32013 250.9
[M]+ 687.34491 255.4
[M]- 687.34601 255.4
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.