CID 481902

[1s-(1r*,2s*)]-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-2-(phenylmethyl)propyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C30H45N3O6
SMILES
CC(C)(C)OC(=O)NCC(CC1=CC=CC=C1)(CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C30H45N3O6/c1-28(2,3)38-26(35)32-21-30(37,18-23-15-11-8-12-16-23)20-31-19-25(34)24(17-22-13-9-7-10-14-22)33-27(36)39-29(4,5)6/h7-16,24-25,31,34,37H,17-21H2,1-6H3,(H,32,35)(H,33,36)/t24-,25+,30?/m0/s1
InChIKey
KWDSANGGPGILIE-BWOOIXMFSA-N
Compound name
tert-butyl N-[2-benzyl-2-hydroxy-3-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.3308 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.33808 231.0
[M+Na]+ 566.32002 226.8
[M-H]- 542.32352 232.5
[M+NH4]+ 561.36462 232.8
[M+K]+ 582.29396 226.4
[M+H-H2O]+ 526.32806 221.9
[M+HCOO]- 588.32900 242.9
[M+CH3COO]- 602.34465 251.8
[M+Na-2H]- 564.30547 231.9
[M]+ 543.33025 232.3
[M]- 543.33135 232.3
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.