CID 470595

Kni-151

Structural Information

Molecular Formula
C34H42N4O8S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C34H42N4O8S2/c1-34(2,3)37-32(42)27-19-47-21-38(27)33(43)30(40)25(17-22-11-6-5-7-12-22)36-31(41)26(20-48(4,44)45)35-29(39)18-46-28-16-10-14-23-13-8-9-15-24(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
AJNZYDMMKBGGAL-YRUYCOJQSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-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

1
References

0
Patents

698.2444 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.25168 251.7
[M+Na]+ 721.23362 245.1
[M-H]- 697.23712 255.2
[M+NH4]+ 716.27822 248.6
[M+K]+ 737.20756 244.6
[M+H-H2O]+ 681.24166 244.3
[M+HCOO]- 743.24260 251.1
[M+CH3COO]- 757.25825 275.4
[M+Na-2H]- 719.21907 252.5
[M]+ 698.24385 254.4
[M]- 698.24495 254.4
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.