CID 481821

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

Structural Information

Molecular Formula
C30H46N4O5
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)N
InChI
InChI=1S/C30H46N4O5/c1-20(2)27(31)28(37)33-23(16-21-12-8-6-9-13-21)25(35)18-32-19-26(36)24(17-22-14-10-7-11-15-22)34-29(38)39-30(3,4)5/h6-15,20,23-27,32,35-36H,16-19,31H2,1-5H3,(H,33,37)(H,34,38)/t23-,24-,25+,26+,27-/m0/s1
InChIKey
JCBQIPKRQDVPRM-KDDYYSGWSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-amino-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

542.3468 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.35408 234.5
[M+Na]+ 565.33602 227.9
[M-H]- 541.33952 235.1
[M+NH4]+ 560.38062 235.2
[M+K]+ 581.30996 228.2
[M+H-H2O]+ 525.34406 224.7
[M+HCOO]- 587.34500 245.9
[M+CH3COO]- 601.36065 258.7
[M+Na-2H]- 563.32147 227.2
[M]+ 542.34625 231.6
[M]- 542.34735 231.6
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.