CID 455008

Penicillin deriv. 50

Structural Information

Molecular Formula
C23H28N4O3S
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
InChI
InChI=1S/C23H28N4O3S/c1-23(2)19(20(24)29)27-22(31-23)18(21(30)25-14-16-11-7-4-8-12-16)26-17(28)13-15-9-5-3-6-10-15/h3-12,18-19,22,27H,13-14H2,1-2H3,(H2,24,29)(H,25,30)(H,26,28)/t18-,19+,22-/m1/s1
InChIKey
FHJRDQOWYRRIAG-XQBPLPMBSA-N
Compound name
(2R,4S)-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

440.1882 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.19548 203.8
[M+Na]+ 463.17742 204.7
[M-H]- 439.18092 209.1
[M+NH4]+ 458.22202 213.1
[M+K]+ 479.15136 199.9
[M+H-H2O]+ 423.18546 195.4
[M+HCOO]- 485.18640 216.2
[M+CH3COO]- 499.20205 232.0
[M+Na-2H]- 461.16287 200.5
[M]+ 440.18765 200.5
[M]- 440.18875 200.5
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.