CID 440041

5-(3-amino-4,4-dihyroxy-butylsulfanylmethyl)-tetrahydro-furan-2,3,4-triol

Structural Information

Molecular Formula
C9H17NO6S
SMILES
C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1
InChIKey
IQFWYNFDWRYSRA-OEQWSMLSSA-N
Compound name
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

212
Patents

267.07767 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08495 158.5
[M+Na]+ 290.06689 162.4
[M-H]- 266.07039 156.3
[M+NH4]+ 285.11149 172.3
[M+K]+ 306.04083 160.6
[M+H-H2O]+ 250.07493 153.3
[M+HCOO]- 312.07587 168.1
[M+CH3COO]- 326.09152 188.4
[M+Na-2H]- 288.05234 154.5
[M]+ 267.07712 157.5
[M]- 267.07822 157.5
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