CID 465733

[(r)-1-((s)-1-{(2r,3s)-3-[(1-isopropyl-2-methyl-propylcarbamoyl)-methyl]-oxiranyl}-2-phenyl-ethylcarbamoyl)-2-methanesulfonyl-2-methyl-propyl]-carbamic acid pyridin-3-ylmethyl ester

Structural Information

Molecular Formula
C32H46N4O7S
SMILES
CC(C)C(C(C)C)NC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC3=CN=CC=C3
InChI
InChI=1S/C32H46N4O7S/c1-20(2)27(21(3)4)35-26(37)17-25-28(43-25)24(16-22-12-9-8-10-13-22)34-30(38)29(32(5,6)44(7,40)41)36-31(39)42-19-23-14-11-15-33-18-23/h8-15,18,20-21,24-25,27-29H,16-17,19H2,1-7H3,(H,34,38)(H,35,37)(H,36,39)/t24-,25-,28+,29+/m0/s1
InChIKey
IWWFNSNTZXNYAR-LYWOHPCHSA-N
Compound name
pyridin-3-ylmethyl N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3087 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.31598 234.9
[M+Na]+ 653.29792 231.7
[M-H]- 629.30142 241.4
[M+NH4]+ 648.34252 228.0
[M+K]+ 669.27186 231.1
[M+H-H2O]+ 613.30596 226.4
[M+HCOO]- 675.30690 241.8
[M+CH3COO]- 689.32255 271.1
[M+Na-2H]- 651.28337 232.7
[M]+ 630.30815 243.3
[M]- 630.30925 243.3
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.