CID 503105

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

Structural Information

Molecular Formula
C32H47N3O5S
SMILES
CCC(C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CSC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H47N3O5S/c1-9-21(2)27(34-30(39)40-32(6,7)8)29(38)33-24(19-22-15-11-10-12-16-22)25(36)20-41-26-18-14-13-17-23(26)28(37)35-31(3,4)5/h10-18,21,24-25,27,36H,9,19-20H2,1-8H3,(H,33,38)(H,34,39)(H,35,37)/t21?,24-,25+,27+/m0/s1
InChIKey
GHZCPXPQFOIZMC-KXFDCDMLSA-N
Compound name
tert-butyl N-[(2R)-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.32367 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.33095 243.1
[M+Na]+ 608.31289 238.0
[M-H]- 584.31639 245.1
[M+NH4]+ 603.35749 244.2
[M+K]+ 624.28683 236.7
[M+H-H2O]+ 568.32093 233.8
[M+HCOO]- 630.32187 249.2
[M+CH3COO]- 644.33752 263.1
[M+Na-2H]- 606.29834 237.4
[M]+ 585.32312 246.2
[M]- 585.32422 246.2
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.