CID 492543

Benzyl n-[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1s)-3,3-difluoro-1-formyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamate

Structural Information

Molecular Formula
C27H39F2N3O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C27H39F2N3O5/c1-3-18(2)24(32-27(36)37-17-20-12-8-5-9-13-20)26(35)31-22(14-19-10-6-4-7-11-19)25(34)30-21(16-33)15-23(28)29/h5,8-9,12-13,16,18-19,21-24H,3-4,6-7,10-11,14-15,17H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t18-,21-,22-,24-/m0/s1
InChIKey
MKNYVACFBMPVSE-CKLTXHEASA-N
Compound name
benzyl N-[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.28577 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.29305 227.7
[M+Na]+ 546.27499 221.7
[M-H]- 522.27849 227.7
[M+NH4]+ 541.31959 230.5
[M+K]+ 562.24893 220.9
[M+H-H2O]+ 506.28303 215.9
[M+HCOO]- 568.28397 238.1
[M+CH3COO]- 582.29962 253.8
[M+Na-2H]- 544.26044 217.7
[M]+ 523.28522 221.9
[M]- 523.28632 221.9
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.