CID 454977

Penicillin deriv. 44

Structural Information

Molecular Formula
C56H70N8O10S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC(=O)OC(C)(C)C)NC(=O)C2=CC=CC=C2C3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC(=O)OC(C)(C)C)NC(=O)C5=CC=CC=C5C6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C56H70N8O10S2/c1-53(2,3)73-39(65)31-59-47(69)41(61-45(67)37-27-19-17-25-35(37)33-21-13-11-14-22-33)51-63-43(55(7,8)75-51)49(71)57-29-30-58-50(72)44-56(9,10)76-52(64-44)42(48(70)60-32-40(66)74-54(4,5)6)62-46(68)38-28-20-18-26-36(38)34-23-15-12-16-24-34/h11-28,41-44,51-52,63-64H,29-32H2,1-10H3,(H,57,71)(H,58,72)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t41-,42-,43+,44+,51-,52-/m1/s1
InChIKey
FJCFRXMLYMDVAR-FFWFDUBJSA-N
Compound name
tert-butyl 2-[[(2R)-2-[(2R,4S)-4-[2-[[(2R,4S)-5,5-dimethyl-2-[(1R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-1,3-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylbenzoyl)amino]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1078.4656 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.4729 298.7
[M+Na]+ 1101.4548 308.5
[M-H]- 1077.4583 307.0
[M+NH4]+ 1096.4994 305.4
[M+K]+ 1117.4288 298.5
[M+H-H2O]+ 1061.4629 275.7
[M+HCOO]- 1123.4638 305.1
[M+CH3COO]- 1137.4795 307.0
[M+Na-2H]- 1099.4403 327.8
[M]+ 1078.4651 348.9
[M]- 1078.4661 348.9
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.