CID 480834

{1-[3-(2-tert-butoxycarbonylamino-3-hydroxy-3-phenyl-propanoylamino)-1-hydroxymethyl-propylcarbamoyl]-2-hydroxy-2-phenyl-ethyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C32H46N4O9
SMILES
CC(C)(C)OC(=O)N[C@@H](C(C1=CC=CC=C1)O)C(=O)NCC[C@@H](CO)NC(=O)[C@H](C(C2=CC=CC=C2)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H46N4O9/c1-31(2,3)44-29(42)35-23(25(38)20-13-9-7-10-14-20)27(40)33-18-17-22(19-37)34-28(41)24(36-30(43)45-32(4,5)6)26(39)21-15-11-8-12-16-21/h7-16,22-26,37-39H,17-19H2,1-6H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)/t22-,23-,24-,25?,26?/m0/s1
InChIKey
XGQKKGUAJMHRNL-BQXZLMIDSA-N
Compound name
tert-butyl N-[(2S)-1-hydroxy-3-[[(2S)-1-hydroxy-4-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butan-2-yl]amino]-3-oxo-1-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.3265 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.33378 216.0
[M+Na]+ 653.31572 229.7
[M-H]- 629.31922 230.9
[M+NH4]+ 648.36032 226.0
[M+K]+ 669.28966 239.7
[M+H-H2O]+ 613.32376 234.3
[M+HCOO]- 675.32470 209.5
[M+CH3COO]- 689.34035 269.1
[M+Na-2H]- 651.30117 265.2
[M]+ 630.32595 209.1
[M]- 630.32705 209.1
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.