CID 455031

Penicillin deriv. 72

Structural Information

Molecular Formula
C42H49N5O6S
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](CO)C5=CC=CC=C5)O)C
InChI
InChI=1S/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/t32-,33+,34-,37-,38+,41-/m1/s1
InChIKey
QPKRELCYQDFLQW-IIWFEVDGSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R,3R)-3-hydroxy-5-[[(1R)-2-hydroxy-1-phenylethyl]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

751.34033 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.34761 262.0
[M+Na]+ 774.32955 252.3
[M-H]- 750.33305 268.3
[M+NH4]+ 769.37415 255.0
[M+K]+ 790.30349 250.6
[M+H-H2O]+ 734.33759 251.7
[M+HCOO]- 796.33853 266.2
[M+CH3COO]- 810.35418 287.4
[M+Na-2H]- 772.31500 257.0
[M]+ 751.33978 258.0
[M]- 751.34088 258.0
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.