CID 481838

[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-(2-naphthalenylcarbonyl)-l-valinamide

Structural Information

Molecular Formula
C41H52N4O6
SMILES
CC(C)[C@@H](C(=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)O)O)NC(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C41H52N4O6/c1-27(2)37(45-38(48)32-21-20-30-18-12-13-19-31(30)24-32)39(49)43-33(22-28-14-8-6-9-15-28)35(46)25-42-26-36(47)34(23-29-16-10-7-11-17-29)44-40(50)51-41(3,4)5/h6-21,24,27,33-37,42,46-47H,22-23,25-26H2,1-5H3,(H,43,49)(H,44,50)(H,45,48)/t33-,34-,35+,36+,37-/m0/s1
InChIKey
JKZRNNGOLHEJLF-NSDPJUTJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.3887 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.39598 262.3
[M+Na]+ 719.37792 252.7
[M-H]- 695.38142 265.7
[M+NH4]+ 714.42252 256.7
[M+K]+ 735.35186 253.5
[M+H-H2O]+ 679.38596 251.0
[M+HCOO]- 741.38690 270.3
[M+CH3COO]- 755.40255 286.5
[M+Na-2H]- 717.36337 257.0
[M]+ 696.38815 260.5
[M]- 696.38925 260.5
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.