CID 481573

Kni-279

Structural Information

Molecular Formula
C34H43N5O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C34H43N5O6S/c1-21(2)29(37-28(40)18-45-27-13-9-12-23-17-35-15-14-24(23)27)32(43)36-25(16-22-10-7-6-8-11-22)30(41)33(44)39-20-46-19-26(39)31(42)38-34(3,4)5/h6-15,17,21,25-26,29-30,41H,16,18-20H2,1-5H3,(H,36,43)(H,37,40)(H,38,42)/t25-,26-,29-,30-/m0/s1
InChIKey
OEKMIPDIPHOTCG-ATACATFBSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

649.2934 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.30068 246.5
[M+Na]+ 672.28262 240.4
[M-H]- 648.28612 250.4
[M+NH4]+ 667.32722 244.2
[M+K]+ 688.25656 240.0
[M+H-H2O]+ 632.29066 237.5
[M+HCOO]- 694.29160 249.7
[M+CH3COO]- 708.30725 272.5
[M+Na-2H]- 670.26807 242.0
[M]+ 649.29285 247.4
[M]- 649.29395 247.4
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

patents stripe