CID 481898

[2s-[2r*,3s*(2s*,3r*)]]-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-4-phenylbutyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C30H45N3O6
SMILES
CC(C)(C)OC(=O)NC[C@@H]([C@@H](CC1=CC=CC=C1)NC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-20-25(34)23(17-21-13-9-7-10-14-21)31-19-26(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-/m1/s1
InChIKey
LWGOACGUZYQQCP-KEVKATSASA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.3308 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.33808 232.7
[M+Na]+ 566.32002 227.6
[M-H]- 542.32352 234.0
[M+NH4]+ 561.36462 234.2
[M+K]+ 582.29396 227.9
[M+H-H2O]+ 526.32806 223.3
[M+HCOO]- 588.32900 244.3
[M+CH3COO]- 602.34465 253.1
[M+Na-2H]- 564.30547 229.7
[M]+ 543.33025 233.3
[M]- 543.33135 233.3
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.