CID 5287684

(2s,3r)-3-amino-2-hydroxy-5-(ethylsulfanyl)pentanoyl-((s)-(-)-(1-naphthyl)ethyl)amide

Structural Information

Molecular Formula
C19H26N2O2S
SMILES
CCSCC[C@@H]([C@@H](C(=O)N[C@@H](C)C1=CC=CC2=CC=CC=C21)O)N
InChI
InChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1
InChIKey
AIIOXZPEXXZCML-KKXDTOCCSA-N
Compound name
(2S,3S)-3-amino-5-ethylsulfanyl-2-hydroxy-N-[(1S)-1-naphthalen-1-ylethyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

346.1715 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17878 182.9
[M+Na]+ 369.16072 184.9
[M-H]- 345.16422 183.9
[M+NH4]+ 364.20532 195.6
[M+K]+ 385.13466 180.5
[M+H-H2O]+ 329.16876 175.4
[M+HCOO]- 391.16970 194.9
[M+CH3COO]- 405.18535 216.6
[M+Na-2H]- 367.14617 181.2
[M]+ 346.17095 183.1
[M]- 346.17205 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe