CID 455035

Penicillin deriv. 76

Structural Information

Molecular Formula
C39H47N7O5S
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)NCCC5=NC=CN5)O)C
InChI
InChI=1S/C39H47N7O5S/c1-39(2)35(37(51)44-29(22-26-12-6-3-7-13-26)30(47)24-32(48)42-19-18-31-40-20-21-41-31)46-38(52-39)34(36(50)43-25-28-16-10-5-11-17-28)45-33(49)23-27-14-8-4-9-15-27/h3-17,20-21,29-30,34-35,38,46-47H,18-19,22-25H2,1-2H3,(H,40,41)(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t29-,30-,34-,35+,38-/m1/s1
InChIKey
XCSQTRCCSZFEKV-CAHXSHAFSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R,3R)-3-hydroxy-5-[2-(1H-imidazol-2-yl)ethylamino]-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

725.33594 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.34322 251.0
[M+Na]+ 748.32516 243.3
[M-H]- 724.32866 257.4
[M+NH4]+ 743.36976 245.3
[M+K]+ 764.29910 240.4
[M+H-H2O]+ 708.33320 241.4
[M+HCOO]- 770.33414 256.2
[M+CH3COO]- 784.34979 280.6
[M+Na-2H]- 746.31061 246.6
[M]+ 725.33539 247.7
[M]- 725.33649 247.7
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.