CID 463297

162540-58-1

Structural Information

Molecular Formula
C35H55N3O8
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)OCCCCOC)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C35H55N3O8/c1-34(2,3)45-32(41)37-28(21-25-13-9-8-10-14-25)30(39)23-36-24-31(40)29(38-33(42)46-35(4,5)6)22-26-15-17-27(18-16-26)44-20-12-11-19-43-7/h8-10,13-18,28-31,36,39-40H,11-12,19-24H2,1-7H3,(H,37,41)(H,38,42)/t28-,29-,30+,31+/m0/s1
InChIKey
VVYUNBWXGPXGBU-SYQUUIDJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(4-methoxybutoxy)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

0
Patents

645.3989 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.40618 257.4
[M+Na]+ 668.38812 241.8
[M-H]- 644.39162 237.5
[M+NH4]+ 663.43272 238.2
[M+K]+ 684.36206 251.9
[M+H-H2O]+ 628.39616 246.9
[M+HCOO]- 690.39710 231.9
[M+CH3COO]- 704.41275 272.5
[M+Na-2H]- 666.37357 252.5
[M]+ 645.39835 226.3
[M]- 645.39945 226.3
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

No patent data available for this compound.