CID 455018

Penicillin deriv. 60

Structural Information

Molecular Formula
C29H40N4O4S
SMILES
CCC(C)C(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/C29H40N4O4S/c1-5-19(2)22(18-34)31-27(37)25-29(3,4)38-28(33-25)24(26(36)30-17-21-14-10-7-11-15-21)32-23(35)16-20-12-8-6-9-13-20/h6-15,19,22,24-25,28,33-34H,5,16-18H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t19?,22?,24-,25+,28-/m1/s1
InChIKey
BCZIGYZPCOHKSH-QLWOFVCWSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-(1-hydroxy-3-methylpentan-2-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.27704 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.28432 229.3
[M+Na]+ 563.26626 225.9
[M-H]- 539.26976 232.6
[M+NH4]+ 558.31086 233.7
[M+K]+ 579.24020 222.2
[M+H-H2O]+ 523.27430 220.8
[M+HCOO]- 585.27524 236.9
[M+CH3COO]- 599.29089 251.0
[M+Na-2H]- 561.25171 222.7
[M]+ 540.27649 227.3
[M]- 540.27759 227.3
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.