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]+ 352.16893 186.3
[M+Na]+ 374.15087 186.7
[M-H]- 350.15437 191.0
[M+NH4]+ 369.19547 197.9
[M+K]+ 390.12481 184.6
[M+H-H2O]+ 334.15891 178.4
[M+HCOO]- 396.15985 199.9
[M+CH3COO]- 410.17550 215.6
[M+Na-2H]- 372.13632 183.0
[M]+ 351.16110 183.8
[M]- 351.16220 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.