CID 488077

Carbamic acid, [(1s)-2-[[(1s,2r)-3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]-1-[[(1-methyl-1h-tetrazol-5-yl)thio]methyl]-2-oxoethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H43N7O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=NN=NN3C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H43N7O5S/c1-30(2,3)34-26(40)22-16-12-11-15-21(22)18-25(39)23(17-20-13-9-8-10-14-20)32-27(41)24(33-29(42)43-31(4,5)6)19-44-28-35-36-37-38(28)7/h8-16,23-25,39H,17-19H2,1-7H3,(H,32,41)(H,33,42)(H,34,40)/t23-,24+,25+/m0/s1
InChIKey
TWPWIIXESOBNRZ-ISJGIBHGSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(1-methyltetrazol-5-yl)sulfanyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.3046 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.31188 245.0
[M+Na]+ 648.29382 242.3
[M-H]- 624.29732 247.9
[M+NH4]+ 643.33842 241.3
[M+K]+ 664.26776 240.2
[M+H-H2O]+ 608.30186 234.9
[M+HCOO]- 670.30280 250.1
[M+CH3COO]- 684.31845 266.6
[M+Na-2H]- 646.27927 243.2
[M]+ 625.30405 249.0
[M]- 625.30515 249.0
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.