CID 488060

2-[(2r,3s)-3-[[(2s)-2-amino-3-benzylsulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-n-tert-butyl-benzamide

Structural Information

Molecular Formula
C31H39N3O3S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSCC3=CC=CC=C3)N)O
InChI
InChI=1S/C31H39N3O3S/c1-31(2,3)34-29(36)25-17-11-10-16-24(25)19-28(35)27(18-22-12-6-4-7-13-22)33-30(37)26(32)21-38-20-23-14-8-5-9-15-23/h4-17,26-28,35H,18-21,32H2,1-3H3,(H,33,37)(H,34,36)/t26-,27+,28-/m1/s1
InChIKey
FOLOORTVWVVKEC-OZNIXHKMSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-amino-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.27124 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.27852 230.3
[M+Na]+ 556.26046 227.3
[M-H]- 532.26396 235.2
[M+NH4]+ 551.30506 232.8
[M+K]+ 572.23440 222.2
[M+H-H2O]+ 516.26850 219.8
[M+HCOO]- 578.26944 240.3
[M+CH3COO]- 592.28509 252.4
[M+Na-2H]- 554.24591 226.6
[M]+ 533.27069 229.3
[M]- 533.27179 229.3
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.