CID 463282

162539-95-9

Structural Information

Molecular Formula
C33H51N3O8
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)OCCOC)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C33H51N3O8/c1-32(2,3)43-30(39)35-26(19-23-11-9-8-10-12-23)28(37)21-34-22-29(38)27(36-31(40)44-33(4,5)6)20-24-13-15-25(16-14-24)42-18-17-41-7/h8-16,26-29,34,37-38H,17-22H2,1-7H3,(H,35,39)(H,36,40)/t26-,27-,28+,29+/m0/s1
InChIKey
OQICOQSTWCHGKT-QUAHOIDUSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

617.3676 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.37488 249.2
[M+Na]+ 640.35682 243.0
[M-H]- 616.36032 250.1
[M+NH4]+ 635.40142 231.9
[M+K]+ 656.33076 244.9
[M+H-H2O]+ 600.36486 239.1
[M+HCOO]- 662.36580 226.3
[M+CH3COO]- 676.38145 267.1
[M+Na-2H]- 638.34227 245.1
[M]+ 617.36705 253.9
[M]- 617.36815 253.9
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