CID 463275

Tyr aminodiol isostere

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)O)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C30H45N3O7/c1-29(2,3)39-27(37)32-23(16-20-11-8-7-9-12-20)25(35)18-31-19-26(36)24(33-28(38)40-30(4,5)6)17-21-13-10-14-22(34)15-21/h7-15,23-26,31,34-36H,16-19H2,1-6H3,(H,32,37)(H,33,38)/t23-,24-,25+,26+/m0/s1
InChIKey
KOHJMQXAUBCBFT-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-(3-hydroxyphenyl)-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

1
Patents

559.32574 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.33302 234.4
[M+Na]+ 582.31496 229.4
[M-H]- 558.31846 234.7
[M+NH4]+ 577.35956 234.7
[M+K]+ 598.28890 230.2
[M+H-H2O]+ 542.32300 225.3
[M+HCOO]- 604.32394 244.6
[M+CH3COO]- 618.33959 254.8
[M+Na-2H]- 580.30041 230.8
[M]+ 559.32519 235.0
[M]- 559.32629 235.0
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