CID 503103

Carbamic acid, [(1s)-1-[[[(1s,2r)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-3-(methylthio)propyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H45N3O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H45N3O5S2/c1-30(2,3)34-27(36)22-15-11-12-16-26(22)41-20-25(35)24(19-21-13-9-8-10-14-21)32-28(37)23(17-18-40-7)33-29(38)39-31(4,5)6/h8-16,23-25,35H,17-20H2,1-7H3,(H,32,37)(H,33,38)(H,34,36)/t23-,24-,25-/m0/s1
InChIKey
AYXIDUZWULVYOQ-SDHOMARFSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.2801 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.28738 243.0
[M+Na]+ 626.26932 237.8
[M-H]- 602.27282 243.8
[M+NH4]+ 621.31392 243.4
[M+K]+ 642.24326 234.0
[M+H-H2O]+ 586.27736 233.3
[M+HCOO]- 648.27830 244.7
[M+CH3COO]- 662.29395 262.4
[M+Na-2H]- 624.25477 239.5
[M]+ 603.27955 246.7
[M]- 603.28065 246.7
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.