CID 470591

Kni-162

Structural Information

Molecular Formula
C32H43N5O7S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C32H43N5O7S/c1-31(2,3)36-28(41)26-32(4,5)45-19-37(26)29(42)25(39)22(16-20-12-8-6-9-13-20)34-27(40)23(17-24(33)38)35-30(43)44-18-21-14-10-7-11-15-21/h6-15,22-23,25-26,39H,16-19H2,1-5H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t22-,23-,25-,26+/m0/s1
InChIKey
CFVJMWZKMRSFOE-NLJWQWLVSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

641.2883 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.29558 246.9
[M+Na]+ 664.27752 240.8
[M-H]- 640.28102 250.6
[M+NH4]+ 659.32212 246.7
[M+K]+ 680.25146 241.7
[M+H-H2O]+ 624.28556 239.0
[M+HCOO]- 686.28650 252.8
[M+CH3COO]- 700.30215 272.0
[M+Na-2H]- 662.26297 241.4
[M]+ 641.28775 247.0
[M]- 641.28885 247.0
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.