CID 455023

Penicillin deriv. 64

Structural Information

Molecular Formula
C34H41N5O5S
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)N)O)C
InChI
InChI=1S/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/t25-,26+,29-,30+,33-/m1/s1
InChIKey
KMGABVMIQPZZHU-YQGVTGCHSA-N
Compound name
(2R,4S)-N-[(2R,3S)-5-amino-3-hydroxy-5-oxo-1-phenylpentan-2-yl]-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.28284 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.29012 243.5
[M+Na]+ 654.27206 237.6
[M-H]- 630.27556 248.8
[M+NH4]+ 649.31666 242.6
[M+K]+ 670.24600 234.7
[M+H-H2O]+ 614.28010 234.0
[M+HCOO]- 676.28104 250.6
[M+CH3COO]- 690.29669 268.9
[M+Na-2H]- 652.25751 237.9
[M]+ 631.28229 239.4
[M]- 631.28339 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.