CID 454961

Penicillin deriv. 28

Structural Information

Molecular Formula
C36H52N10O6S2
SMILES
CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@H]2C(S[C@@H](N2)[C@@H](C(=O)NCC)NC(=O)CC3=CC=CC=N3)(C)C)NC(=O)CC4=CC=CC=N4
InChI
InChI=1S/C36H52N10O6S2/c1-7-37-29(49)25(43-23(47)19-21-13-9-11-15-39-21)33-45-27(35(3,4)53-33)31(51)41-17-18-42-32(52)28-36(5,6)54-34(46-28)26(30(50)38-8-2)44-24(48)20-22-14-10-12-16-40-22/h9-16,25-28,33-34,45-46H,7-8,17-20H2,1-6H3,(H,37,49)(H,38,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t25-,26-,27+,28+,33-,34-/m1/s1
InChIKey
PYVYPFLWULRSGG-FXDWKFNTSA-N
Compound name
(2R,4S)-2-[(1R)-2-(ethylamino)-2-oxo-1-[(2-pyridin-2-ylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(ethylamino)-2-oxo-1-[(2-pyridin-2-ylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.35126 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.35854 254.9
[M+Na]+ 807.34048 261.5
[M-H]- 783.34398 254.5
[M+NH4]+ 802.38508 258.6
[M+K]+ 823.31442 255.2
[M+H-H2O]+ 767.34852 234.5
[M+HCOO]- 829.34946 259.3
[M+CH3COO]- 843.36511 262.2
[M+Na-2H]- 805.32593 275.2
[M]+ 784.35071 295.1
[M]- 784.35181 295.1
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.