CID 3002850

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[[(1,1-dimethylethyl)amino]thioxomethyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxyl-(phenylmethyl))propyl] carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C30H46N4O4S
SMILES
CC(C)(C)NC(=S)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C30H46N4O4S/c1-29(2,3)34-27(39)32-23(17-21-13-9-7-10-14-21)25(35)19-31-20-26(36)24(18-22-15-11-8-12-16-22)33-28(37)38-30(4,5)6/h7-16,23-26,31,35-36H,17-20H2,1-6H3,(H,33,37)(H2,32,34,39)/t23-,24-,25+,26+/m0/s1
InChIKey
SPCIPJJHEKJOBA-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylcarbamothioylamino)-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

558.324 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.33128 234.6
[M+Na]+ 581.31322 228.5
[M-H]- 557.31672 235.1
[M+NH4]+ 576.35782 235.7
[M+K]+ 597.28716 226.1
[M+H-H2O]+ 541.32126 225.1
[M+HCOO]- 603.32220 241.5
[M+CH3COO]- 617.33785 257.3
[M+Na-2H]- 579.29867 231.6
[M]+ 558.32345 233.8
[M]- 558.32455 233.8
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.