CID 5479255

Boc-ch2ph-ile-nh-bn

Structural Information

Molecular Formula
C37H49N3O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C37H49N3O5/c1-6-26(2)33(35(43)38-25-29-20-14-9-15-21-29)40-34(42)30(22-27-16-10-7-11-17-27)24-32(41)31(23-28-18-12-8-13-19-28)39-36(44)45-37(3,4)5/h7-21,26,30-33,41H,6,22-25H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/t26-,30+,31-,32-,33-/m0/s1
InChIKey
UZBJXXZZZVEMND-HKCXKINDSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

615.36725 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.37453 252.6
[M+Na]+ 638.35647 245.2
[M-H]- 614.35997 257.1
[M+NH4]+ 633.40107 250.7
[M+K]+ 654.33041 244.1
[M+H-H2O]+ 598.36451 241.2
[M+HCOO]- 660.36545 263.9
[M+CH3COO]- 674.38110 270.0
[M+Na-2H]- 636.34192 245.7
[M]+ 615.36670 252.0
[M]- 615.36780 252.0
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.