CID 455029

Penicillin deriv. 70

Structural Information

Molecular Formula
C41H45N7O5S
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)NC5=NC6=CC=CC=C6N5)O)C
InChI
InChI=1S/C41H45N7O5S/c1-41(2)36(48-39(54-41)35(37(52)42-25-28-18-10-5-11-19-28)46-33(50)23-27-16-8-4-9-17-27)38(53)43-31(22-26-14-6-3-7-15-26)32(49)24-34(51)47-40-44-29-20-12-13-21-30(29)45-40/h3-21,31-32,35-36,39,48-49H,22-25H2,1-2H3,(H,42,52)(H,43,53)(H,46,50)(H2,44,45,47,51)/t31-,32+,35-,36+,39-/m1/s1
InChIKey
BGTODZAMNVMTGT-JNNWWUKYSA-N
Compound name
(2R,4S)-N-[(2R,3S)-5-(1H-benzimidazol-2-ylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]-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

747.3203 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.32758 250.7
[M+Na]+ 770.30952 244.8
[M-H]- 746.31302 258.4
[M+NH4]+ 765.35412 245.1
[M+K]+ 786.28346 241.9
[M+H-H2O]+ 730.31756 241.6
[M+HCOO]- 792.31850 256.1
[M+CH3COO]- 806.33415 250.2
[M+Na-2H]- 768.29497 268.7
[M]+ 747.31975 296.0
[M]- 747.32085 296.0
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.