CID 460478

Chembl142990

Structural Information

Molecular Formula
C30H45N3O8
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)(CO)CO)O)O
InChI
InChI=1S/C30H45N3O8/c1-29(2,3)40-27(38)32-23(15-21-11-7-5-8-12-21)25(36)17-31-18-26(37)24(16-22-13-9-6-10-14-22)33-28(39)41-30(4,19-34)20-35/h5-14,23-26,31,34-37H,15-20H2,1-4H3,(H,32,38)(H,33,39)/t23-,24-,25+,26+/m0/s1
InChIKey
CHMRPYLEKGNQDE-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(1,3-dihydroxy-2-methylpropan-2-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.3207 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.32798 234.1
[M+Na]+ 598.30992 227.4
[M-H]- 574.31342 232.5
[M+NH4]+ 593.35452 232.6
[M+K]+ 614.28386 228.4
[M+H-H2O]+ 558.31796 224.7
[M+HCOO]- 620.31890 243.1
[M+CH3COO]- 634.33455 254.3
[M+Na-2H]- 596.29537 231.4
[M]+ 575.32015 233.9
[M]- 575.32125 233.9
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.