CID 460468

Chembl143470

Structural Information

Molecular Formula
C30H45N3O7
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)CO)O)O
InChI
InChI=1S/C30H45N3O7/c1-29(2,3)39-27(37)32-23(16-21-12-8-6-9-13-21)25(35)18-31-19-26(36)24(17-22-14-10-7-11-15-22)33-28(38)40-30(4,5)20-34/h6-15,23-26,31,34-36H,16-20H2,1-5H3,(H,32,37)(H,33,38)/t23-,24-,25+,26+/m0/s1
InChIKey
YHXDKXSNJWEQRF-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-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

559.32574 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.33302 233.4
[M+Na]+ 582.31496 227.5
[M-H]- 558.31846 233.2
[M+NH4]+ 577.35956 233.4
[M+K]+ 598.28890 228.1
[M+H-H2O]+ 542.32300 224.0
[M+HCOO]- 604.32394 243.7
[M+CH3COO]- 618.33959 254.0
[M+Na-2H]- 580.30041 230.5
[M]+ 559.32519 233.7
[M]- 559.32629 233.7
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.