CID 455014

Penicillin deriv. 57

Structural Information

Molecular Formula
C28H38N4O4S
SMILES
CC(C)[C@H](CO)NC(=O)[C@H]1C(S[C@@H](N1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)(C)C
InChI
InChI=1S/C28H38N4O4S/c1-18(2)21(17-33)30-26(36)24-28(3,4)37-27(32-24)23(25(35)29-16-20-13-9-6-10-14-20)31-22(34)15-19-11-7-5-8-12-19/h5-14,18,21,23-24,27,32-33H,15-17H2,1-4H3,(H,29,35)(H,30,36)(H,31,34)/t21-,23+,24-,27+/m0/s1
InChIKey
VKKGVLUDMWPWOL-WCJVPVSSSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.26135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.26863 225.5
[M+Na]+ 549.25057 222.6
[M-H]- 525.25407 229.0
[M+NH4]+ 544.29517 230.5
[M+K]+ 565.22451 219.0
[M+H-H2O]+ 509.25861 217.1
[M+HCOO]- 571.25955 233.4
[M+CH3COO]- 585.27520 248.2
[M+Na-2H]- 547.23602 219.3
[M]+ 526.26080 223.2
[M]- 526.26190 223.2
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.