CID 481855

[s-[1r*,2s*(2s*,3r*)]]-n-[[[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-[phenylmethoxy)-carbonyl]-l-prolinamide

Structural Information

Molecular Formula
C38H50N4O7
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)[C@@H]3CCCN3C(=O)OCC4=CC=CC=C4)O)O
InChI
InChI=1S/C38H50N4O7/c1-38(2,3)49-36(46)41-31(23-28-16-9-5-10-17-28)34(44)25-39-24-33(43)30(22-27-14-7-4-8-15-27)40-35(45)32-20-13-21-42(32)37(47)48-26-29-18-11-6-12-19-29/h4-12,14-19,30-34,39,43-44H,13,20-26H2,1-3H3,(H,40,45)(H,41,46)/t30-,31-,32-,33+,34+/m0/s1
InChIKey
XPSMBWBZWLBTRR-KSVMHDQPSA-N
Compound name
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.3679 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.37518 254.0
[M+Na]+ 697.35712 244.7
[M-H]- 673.36062 259.5
[M+NH4]+ 692.40172 249.0
[M+K]+ 713.33106 244.8
[M+H-H2O]+ 657.36516 242.5
[M+HCOO]- 719.36610 262.8
[M+CH3COO]- 733.38175 274.3
[M+Na-2H]- 695.34257 247.6
[M]+ 674.36735 251.7
[M]- 674.36845 251.7
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.