CID 455009

Penicillin deriv. 51

Structural Information

Molecular Formula
C25H32N4O4S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCCO)C
InChI
InChI=1S/C25H32N4O4S/c1-25(2)21(23(33)26-13-14-30)29-24(34-25)20(22(32)27-16-18-11-7-4-8-12-18)28-19(31)15-17-9-5-3-6-10-17/h3-12,20-21,24,29-30H,13-16H2,1-2H3,(H,26,33)(H,27,32)(H,28,31)/t20-,21+,24-/m1/s1
InChIKey
VBUYWJMBLILCOH-ZFGGDYGUSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-(2-hydroxyethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.21442 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.22170 213.3
[M+Na]+ 507.20364 212.5
[M-H]- 483.20714 217.3
[M+NH4]+ 502.24824 220.2
[M+K]+ 523.17758 207.8
[M+H-H2O]+ 467.21168 204.7
[M+HCOO]- 529.21262 224.3
[M+CH3COO]- 543.22827 237.8
[M+Na-2H]- 505.18909 210.2
[M]+ 484.21387 211.0
[M]- 484.21497 211.0
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.