CID 463281

162539-80-2

Structural Information

Molecular Formula
C32H49N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCO)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C32H49N3O8/c1-31(2,3)42-29(39)34-25(18-22-10-8-7-9-11-22)27(37)20-33-21-28(38)26(35-30(40)43-32(4,5)6)19-23-12-14-24(15-13-23)41-17-16-36/h7-15,25-28,33,36-38H,16-21H2,1-6H3,(H,34,39)(H,35,40)/t25-,26-,27+,28+/m0/s1
InChIKey
IAXLWGCXGGUUOU-YVHASNINSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

603.352 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.35928 244.3
[M+Na]+ 626.34122 238.1
[M-H]- 602.34472 244.1
[M+NH4]+ 621.38582 224.7
[M+K]+ 642.31516 239.6
[M+H-H2O]+ 586.34926 234.6
[M+HCOO]- 648.35020 220.2
[M+CH3COO]- 662.36585 262.5
[M+Na-2H]- 624.32667 240.3
[M]+ 603.35145 246.9
[M]- 603.35255 246.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe