CID 455033

Penicillin deriv. 74

Structural Information

Molecular Formula
C43H51N5O6S
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[C@H](CC5=CC=CC=C5)CO)O)C
InChI
InChI=1S/C43H51N5O6S/c1-43(2)39(48-42(55-43)38(40(53)44-27-32-21-13-6-14-22-32)47-36(51)25-31-19-11-5-12-20-31)41(54)46-34(24-30-17-9-4-10-18-30)35(50)26-37(52)45-33(28-49)23-29-15-7-3-8-16-29/h3-22,33-35,38-39,42,48-50H,23-28H2,1-2H3,(H,44,53)(H,45,52)(H,46,54)(H,47,51)/t33-,34-,35-,38-,39+,42-/m1/s1
InChIKey
KFGIHCFGDLBYGM-IQZCXPHWSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R,3R)-3-hydroxy-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-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

765.356 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.36328 265.3
[M+Na]+ 788.34522 255.0
[M-H]- 764.34872 271.3
[M+NH4]+ 783.38982 257.7
[M+K]+ 804.31916 253.2
[M+H-H2O]+ 748.35326 254.8
[M+HCOO]- 810.35420 269.1
[M+CH3COO]- 824.36985 289.9
[M+Na-2H]- 786.33067 290.8
[M]+ 765.35545 261.5
[M]- 765.35655 261.5
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.