CID 455020

Penicillin deriv. 61

Structural Information

Molecular Formula
C26H34N4O4S
SMILES
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/C26H34N4O4S/c1-17(16-31)28-24(34)22-26(2,3)35-25(30-22)21(23(33)27-15-19-12-8-5-9-13-19)29-20(32)14-18-10-6-4-7-11-18/h4-13,17,21-22,25,30-31H,14-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,32)/t17-,21-,22+,25-/m1/s1
InChIKey
SSQONQKUEJFTBA-SQTZCGGWSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.23007 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.23735 217.6
[M+Na]+ 521.21929 215.9
[M-H]- 497.22279 221.4
[M+NH4]+ 516.26389 223.8
[M+K]+ 537.19323 211.9
[M+H-H2O]+ 481.22733 209.1
[M+HCOO]- 543.22827 227.2
[M+CH3COO]- 557.24392 241.6
[M+Na-2H]- 519.20474 213.1
[M]+ 498.22952 215.1
[M]- 498.23062 215.1
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.