CID 455717

Aminodiol deriv. 15c

Structural Information

Molecular Formula
C30H45N3O5S
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)SC(C)(C)C)O)O
InChI
InChI=1S/C30H45N3O5S/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
InChIKey
BPEXGZSFDTVMDJ-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylsulfanylcarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

559.308 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.31528 235.6
[M+Na]+ 582.29722 230.1
[M-H]- 558.30072 236.2
[M+NH4]+ 577.34182 236.9
[M+K]+ 598.27116 228.2
[M+H-H2O]+ 542.30526 226.3
[M+HCOO]- 604.30620 241.8
[M+CH3COO]- 618.32185 254.0
[M+Na-2H]- 580.28267 232.0
[M]+ 559.30745 237.0
[M]- 559.30855 237.0
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