CID 455011

Penicillin deriv. 54

Structural Information

Molecular Formula
C33H40N4O4S
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](CCC4=CC=CC=C4)CO)C
InChI
InChI=1S/C33H40N4O4S/c1-33(2)29(31(41)35-26(22-38)19-18-23-12-6-3-7-13-23)37-32(42-33)28(30(40)34-21-25-16-10-5-11-17-25)36-27(39)20-24-14-8-4-9-15-24/h3-17,26,28-29,32,37-38H,18-22H2,1-2H3,(H,34,40)(H,35,41)(H,36,39)/t26-,28+,29-,32+/m0/s1
InChIKey
XYMBMWROXCSVHN-MDBSOONOSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2S)-1-hydroxy-4-phenylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.27704 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.28432 237.7
[M+Na]+ 611.26626 234.0
[M-H]- 587.26976 243.7
[M+NH4]+ 606.31086 239.5
[M+K]+ 627.24020 228.9
[M+H-H2O]+ 571.27430 227.6
[M+HCOO]- 633.27524 246.4
[M+CH3COO]- 647.29089 257.6
[M+Na-2H]- 609.25171 233.1
[M]+ 588.27649 235.0
[M]- 588.27759 235.0
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.