CID 454976

Penicillin deriv. 43

Structural Information

Molecular Formula
C62H72N10O6S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=C(C=C2)N(C)C)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=C(C=C6)N(C)C)NC(=O)C7=CC=CC=C7C8=CC=CC=C8)(C)C)C
InChI
InChI=1S/C62H72N10O6S2/c1-61(2)51(69-59(79-61)49(55(75)65-37-39-27-31-43(32-28-39)71(5)6)67-53(73)47-25-17-15-23-45(47)41-19-11-9-12-20-41)57(77)63-35-36-64-58(78)52-62(3,4)80-60(70-52)50(56(76)66-38-40-29-33-44(34-30-40)72(7)8)68-54(74)48-26-18-16-24-46(48)42-21-13-10-14-22-42/h9-34,49-52,59-60,69-70H,35-38H2,1-8H3,(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t49-,50-,51+,52+,59-,60-/m1/s1
InChIKey
KCAIPQHHQNOLSV-SYQKYBDCSA-N
Compound name
(2R,4S)-2-[(1R)-2-[[4-(dimethylamino)phenyl]methylamino]-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-[[4-(dimethylamino)phenyl]methylamino]-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

1116.5078 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.5151 320.3
[M+Na]+ 1139.4970 332.5
[M-H]- 1115.5005 329.8
[M+NH4]+ 1134.5416 328.7
[M+K]+ 1155.4710 323.8
[M+H-H2O]+ 1099.5051 297.0
[M+HCOO]- 1161.5060 327.7
[M+CH3COO]- 1175.5217 328.8
[M+Na-2H]- 1137.4825 352.7
[M]+ 1116.5073 382.6
[M]- 1116.5083 382.6
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.