CID 454967

Penicillin deriv. 34

Structural Information

Molecular Formula
C48H58N8O6S2
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)C3=CC=CC=C3C4=CC=CC=C4)(C)C)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
InChI
InChI=1S/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38+,45-,46-/m1/s1
InChIKey
IHQOLDBRNQEINO-PEPUJIJLSA-N
Compound name
(2R,4S)-2-[(1R)-2-(ethylamino)-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(ethylamino)-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

2
References

0
Patents

906.3921 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.39938 283.5
[M+Na]+ 929.38132 294.1
[M-H]- 905.38482 289.3
[M+NH4]+ 924.42592 290.3
[M+K]+ 945.35526 287.1
[M+H-H2O]+ 889.38936 261.9
[M+HCOO]- 951.39030 290.3
[M+CH3COO]- 965.40595 292.5
[M+Na-2H]- 927.36677 310.2
[M]+ 906.39155 334.8
[M]- 906.39265 334.8
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.