CID 463425

Kni-416

Structural Information

Molecular Formula
C24H35N3O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C)(C)CC(=O)O)O
InChI
InChI=1S/C24H35N3O6S/c1-23(2,3)26-20(31)17-13-34-14-27(17)21(32)19(30)16(11-15-9-7-6-8-10-15)25-22(33)24(4,5)12-18(28)29/h6-10,16-17,19,30H,11-14H2,1-5H3,(H,25,33)(H,26,31)(H,28,29)/t16-,17-,19-/m0/s1
InChIKey
QJQUTPXSRKUOOR-LNLFQRSKSA-N
Compound name
4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.22467 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.23195 215.8
[M+Na]+ 516.21389 213.0
[M-H]- 492.21739 216.5
[M+NH4]+ 511.25849 220.7
[M+K]+ 532.18783 212.0
[M+H-H2O]+ 476.22193 209.0
[M+HCOO]- 538.22287 220.4
[M+CH3COO]- 552.23852 238.0
[M+Na-2H]- 514.19934 210.7
[M]+ 493.22412 215.4
[M]- 493.22522 215.4
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.