CID 454975

Penicillin deriv. 42

Structural Information

Molecular Formula
C58H62N8O6S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3C4=CC=CC=C4)C(=O)NCCNC(=O)[C@H]5C(S[C@@H](N5)[C@@H](C(=O)NCC6=CC=CC=C6)NC(=O)C7=CC=CC=C7C8=CC=CC=C8)(C)C)C
InChI
InChI=1S/C58H62N8O6S2/c1-57(2)47(65-55(73-57)45(51(69)61-35-37-21-9-5-10-22-37)63-49(67)43-31-19-17-29-41(43)39-25-13-7-14-26-39)53(71)59-33-34-60-54(72)48-58(3,4)74-56(66-48)46(52(70)62-36-38-23-11-6-12-24-38)64-50(68)44-32-20-18-30-42(44)40-27-15-8-16-28-40/h5-32,45-48,55-56,65-66H,33-36H2,1-4H3,(H,59,71)(H,60,72)(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t45-,46-,47+,48+,55-,56-/m1/s1
InChIKey
ZOQHQYKHUNCUNU-MMKQIJOCSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylbenzoyl)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

1030.4233 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.4306 297.5
[M+Na]+ 1053.4125 310.3
[M-H]- 1029.4160 305.4
[M+NH4]+ 1048.4571 305.5
[M+K]+ 1069.3865 302.0
[M+H-H2O]+ 1013.4206 274.3
[M+HCOO]- 1075.4215 305.2
[M+CH3COO]- 1089.4372 306.9
[M+Na-2H]- 1051.3980 324.5
[M]+ 1030.4228 354.6
[M]- 1030.4238 354.6
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.