CID 6857711

(2s)-4-methyl-2-(3-phenylthioureido)-n-((3s)-tetrahydro-2-hydroxy-3-furanyl)pentanamide

Structural Information

Molecular Formula
C17H25N3O3S
SMILES
CC(C)C[C@@H](C(=O)N[C@H]1C[C@H](OC1)O)NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1
InChIKey
DBPWWBMTZYJGGV-KKUMJFAQSA-N
Compound name
(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-(phenylcarbamothioylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.16165 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.168926 186.3
[M+Na]+ 374.150868 186.7
[M-H]- 350.154374 191.0
[M+NH4]+ 369.195473 197.9
[M+K]+ 390.124808 184.6
[M+H-H2O]+ 334.158910 178.4
[M+HCOO]- 396.159851 199.9
[M+CH3COO]- 410.175501 215.6
[M+Na-2H]- 372.136316 183.0
[M]+ 351.16110142 183.8
[M]- 351.16219858 183.8
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

No patent data available for this compound.