CID 481948

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

Structural Information

Molecular Formula
C34H52N4O8
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)CC(CO)O
InChI
InChI=1S/C34H52N4O8/c1-22(2)31(38-30(43)18-25(40)21-39)32(44)36-26(16-23-12-8-6-9-13-23)28(41)19-35-20-29(42)27(17-24-14-10-7-11-15-24)37-33(45)46-34(3,4)5/h6-15,22,25-29,31,35,39-42H,16-21H2,1-5H3,(H,36,44)(H,37,45)(H,38,43)/t25?,26-,27-,28+,29+,31-/m0/s1
InChIKey
RQFMYTCKOPNPLF-TZCLZTBBSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(3,4-dihydroxybutanoylamino)-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.37854 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.38582 252.7
[M+Na]+ 667.36776 239.3
[M-H]- 643.37126 237.5
[M+NH4]+ 662.41236 233.2
[M+K]+ 683.34170 245.5
[M+H-H2O]+ 627.37580 242.8
[M+HCOO]- 689.37674 213.3
[M+CH3COO]- 703.39239 273.4
[M+Na-2H]- 665.35321 275.7
[M]+ 644.37799 216.7
[M]- 644.37909 216.7
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.