CID 481881

(1,1-dimethyl-5-phenyl-pent-2-ynyl) n-[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C39H51N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C#CCCC3=CC=CC=C3)O)O
InChI
InChI=1S/C39H51N3O6/c1-38(2,3)47-36(45)41-32(25-30-20-11-7-12-21-30)34(43)27-40-28-35(44)33(26-31-22-13-8-14-23-31)42-37(46)48-39(4,5)24-16-15-19-29-17-9-6-10-18-29/h6-14,17-18,20-23,32-35,40,43-44H,15,19,25-28H2,1-5H3,(H,41,45)(H,42,46)/t32-,33-,34+,35+/m0/s1
InChIKey
QISYGMDHFIQRKE-NUXXNWGHSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-6-phenylhex-3-yn-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.3778 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.38508 271.3
[M+Na]+ 680.36702 266.8
[M-H]- 656.37052 271.1
[M+NH4]+ 675.41162 266.7
[M+K]+ 696.34096 262.7
[M+H-H2O]+ 640.37506 254.2
[M+HCOO]- 702.37600 275.5
[M+CH3COO]- 716.39165 270.6
[M+Na-2H]- 678.35247 264.3
[M]+ 657.37725 264.8
[M]- 657.37835 264.8
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.