CID 462293

(s)-n-(1s,2r)-[3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-(methylsulfonyl)amino]-3-[(1-n-methyltetrazol-5-yl)thio]propanamide

Structural Information

Molecular Formula
C27H37N7O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSCC3=NNN=N3)NS(=O)(=O)C)O
InChI
InChI=1S/C27H37N7O5S2/c1-27(2,3)29-25(36)20-13-9-8-12-19(20)15-23(35)21(14-18-10-6-5-7-11-18)28-26(37)22(32-41(4,38)39)16-40-17-24-30-33-34-31-24/h5-13,21-23,32,35H,14-17H2,1-4H3,(H,28,37)(H,29,36)(H,30,31,33,34)/t21-,22+,23+/m0/s1
InChIKey
ICIGEBDDCBBTHB-YTFSRNRJSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-(2H-tetrazol-5-ylmethylsulfanyl)propanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.22974 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.23702 231.2
[M+Na]+ 626.21896 229.3
[M-H]- 602.22246 231.9
[M+NH4]+ 621.26356 227.7
[M+K]+ 642.19290 224.1
[M+H-H2O]+ 586.22700 222.4
[M+HCOO]- 648.22794 232.3
[M+CH3COO]- 662.24359 255.9
[M+Na-2H]- 624.20441 232.6
[M]+ 603.22919 232.5
[M]- 603.23029 232.5
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.