CID 481903

[1s-[1r*,2s*(3r*)]]-[3-[[3-[[(1,1-dimethyethoxy)carbonyl]amino-2-hydroxy-2-methyl-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H47N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNCC(C)([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C31H47N3O6/c1-29(2,3)39-27(36)33-24(18-22-14-10-8-11-15-22)25(35)20-32-21-31(7,38)26(19-23-16-12-9-13-17-23)34-28(37)40-30(4,5)6/h8-17,24-26,32,35,38H,18-21H2,1-7H3,(H,33,36)(H,34,37)/t24-,25+,26-,31?/m0/s1
InChIKey
TXXMDKVSBUBHOP-GTJJWXIRSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-2-methyl-3-[(2-methylpropan-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

557.3465 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.35378 234.2
[M+Na]+ 580.33572 229.4
[M-H]- 556.33922 235.6
[M+NH4]+ 575.38032 235.4
[M+K]+ 596.30966 229.6
[M+H-H2O]+ 540.34376 225.3
[M+HCOO]- 602.34470 244.9
[M+CH3COO]- 616.36035 255.5
[M+Na-2H]- 578.32117 233.7
[M]+ 557.34595 235.3
[M]- 557.34705 235.3
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.