CID 470596

Kni-217

Structural Information

Molecular Formula
C34H42N4O6S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C34H42N4O6S2/c1-34(2,3)37-32(42)27-20-46-21-38(27)33(43)30(40)25(17-22-11-6-5-7-12-22)36-31(41)26(19-45-4)35-29(39)18-44-28-16-10-14-23-13-8-9-15-24(23)28/h5-16,25-27,30,40H,17-21H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t25-,26-,27-,30-/m0/s1
InChIKey
YGQROCSCLYFAHK-YRUYCOJQSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

666.2546 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.26188 248.8
[M+Na]+ 689.24382 242.7
[M-H]- 665.24732 252.3
[M+NH4]+ 684.28842 247.4
[M+K]+ 705.21776 240.3
[M+H-H2O]+ 649.25186 240.7
[M+HCOO]- 711.25280 248.9
[M+CH3COO]- 725.26845 271.7
[M+Na-2H]- 687.22927 246.1
[M]+ 666.25405 250.7
[M]- 666.25515 250.7
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.