CID 454663

2-thiazolidineacetamide, 4,4'-(1,2-ethanediylbis(iminocarbonyl))bis(5,5-dimethyl-alpha-((phenylacetyl)amino)-n-(phenylmethyl)-, (2r-(2alpha(r*),4beta(2'r*(r*),4's*)))-

Structural Information

Molecular Formula
C48H58N8O6S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
InChIKey
RSEVSRUJHNNIBW-UWLABFHASA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)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

5
References

1
Patents

906.3921 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.39938 281.8
[M+Na]+ 929.38132 291.8
[M-H]- 905.38482 287.1
[M+NH4]+ 924.42592 288.2
[M+K]+ 945.35526 285.7
[M+H-H2O]+ 889.38936 259.6
[M+HCOO]- 951.39030 288.3
[M+CH3COO]- 965.40595 290.5
[M+Na-2H]- 927.36677 307.5
[M]+ 906.39155 332.2
[M]- 906.39265 332.2
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

patents stripe