CID 460470

Chembl348226

Structural Information

Molecular Formula
C32H49N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CCCO)O)O
InChI
InChI=1S/C32H49N3O7/c1-31(2,3)41-29(39)34-25(19-23-13-8-6-9-14-23)27(37)21-33-22-28(38)26(20-24-15-10-7-11-16-24)35-30(40)42-32(4,5)17-12-18-36/h6-11,13-16,25-28,33,36-38H,12,17-22H2,1-5H3,(H,34,39)(H,35,40)/t25-,26-,27+,28+/m0/s1
InChIKey
ZMYTWNFXWBZWBX-YVHASNINSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(5-hydroxy-2-methylpentan-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

587.35706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.36434 241.6
[M+Na]+ 610.34628 234.8
[M-H]- 586.34978 241.0
[M+NH4]+ 605.39088 240.4
[M+K]+ 626.32022 235.1
[M+H-H2O]+ 570.35432 231.9
[M+HCOO]- 632.35526 251.2
[M+CH3COO]- 646.37091 259.5
[M+Na-2H]- 608.33173 237.9
[M]+ 587.35651 242.5
[M]- 587.35761 242.5
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.