CID 488056

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

Structural Information

Molecular Formula
C39H47N3O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC4=CC=CC=C4C=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C39H47N3O5S/c1-38(2,3)42-35(44)31-19-13-12-18-29(31)24-34(43)32(22-26-14-8-7-9-15-26)40-36(45)33(41-37(46)47-39(4,5)6)25-48-30-21-20-27-16-10-11-17-28(27)23-30/h7-21,23,32-34,43H,22,24-25H2,1-6H3,(H,40,45)(H,41,46)(H,42,44)/t32-,33+,34+/m0/s1
InChIKey
IQGVGXJQYOQWCO-LBFZIJHGSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-naphthalen-2-ylsulfanyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.32367 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.33095 258.3
[M+Na]+ 692.31289 252.9
[M-H]- 668.31639 263.4
[M+NH4]+ 687.35749 256.0
[M+K]+ 708.28683 250.5
[M+H-H2O]+ 652.32093 247.6
[M+HCOO]- 714.32187 263.8
[M+CH3COO]- 728.33752 277.1
[M+Na-2H]- 690.29834 257.0
[M]+ 669.32312 260.7
[M]- 669.32422 260.7
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.