CID 505930

Chembl52723

Structural Information

Molecular Formula
C15H26N2O4S
SMILES
CCC(CC)O[C@H]1[C@@H]([C@H](CC(=C1SC)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C15H26N2O4S/c1-5-9(6-2)21-13-12(17-8(3)18)11(16)7-10(15(19)20)14(13)22-4/h9,11-13H,5-7,16H2,1-4H3,(H,17,18)(H,19,20)/t11-,12+,13-/m0/s1
InChIKey
MILZGVDOBKGGQY-XQQFMLRXSA-N
Compound name
(3S,4R,5S)-4-acetamido-5-amino-2-methylsulfanyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.16132 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16860 177.8
[M+Na]+ 353.15054 180.9
[M-H]- 329.15404 178.5
[M+NH4]+ 348.19514 190.7
[M+K]+ 369.12448 178.3
[M+H-H2O]+ 313.15858 170.9
[M+HCOO]- 375.15952 189.7
[M+CH3COO]- 389.17517 214.5
[M+Na-2H]- 351.13599 171.8
[M]+ 330.16077 178.6
[M]- 330.16187 178.6
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.