CID 486641

Kni-840

Structural Information

Molecular Formula
C33H39N3O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC4=CC=CC=C4C)(C)C)O
InChI
InChI=1S/C33H39N3O5S/c1-21-12-9-10-17-25(21)35-31(39)30-33(4,5)42-20-36(30)32(40)28(38)26(18-24-15-7-6-8-16-24)34-27(37)19-41-29-22(2)13-11-14-23(29)3/h6-17,26,28,30,38H,18-20H2,1-5H3,(H,34,37)(H,35,39)/t26-,28-,30+/m0/s1
InChIKey
PNSOBDDAMSRPIN-BTIIJPOSSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylphenyl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

589.26105 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.26833 241.5
[M+Na]+ 612.25027 241.3
[M-H]- 588.25377 250.1
[M+NH4]+ 607.29487 245.0
[M+K]+ 628.22421 237.6
[M+H-H2O]+ 572.25831 231.9
[M+HCOO]- 634.25925 250.6
[M+CH3COO]- 648.27490 260.5
[M+Na-2H]- 610.23572 234.1
[M]+ 589.26050 243.8
[M]- 589.26160 243.8
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.