CID 463428

Kni-417

Structural Information

Molecular Formula
C23H33N3O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)O)O
InChI
InChI=1S/C23H33N3O6S/c1-23(2,3)25-21(31)17-13-33-14-26(17)22(32)20(30)16(12-15-8-5-4-6-9-15)24-18(27)10-7-11-19(28)29/h4-6,8-9,16-17,20,30H,7,10-14H2,1-3H3,(H,24,27)(H,25,31)(H,28,29)/t16-,17-,20-/m0/s1
InChIKey
LILWISVGDVTDBL-ZWOKBUDYSA-N
Compound name
5-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.209 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.21628 214.1
[M+Na]+ 502.19822 211.5
[M-H]- 478.20172 214.7
[M+NH4]+ 497.24282 219.5
[M+K]+ 518.17216 209.7
[M+H-H2O]+ 462.20626 206.4
[M+HCOO]- 524.20720 220.4
[M+CH3COO]- 538.22285 234.8
[M+Na-2H]- 500.18367 207.5
[M]+ 479.20845 213.8
[M]- 479.20955 213.8
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.