CID 5288675

(s)-2-amino-4-[(2s,3r)-2,3,5-trihydroxy-4-oxo-pentyl]mercapto-butyric acid

Structural Information

Molecular Formula
C9H17NO6S
SMILES
C(CSC[C@H]([C@H](C(=O)CO)O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1
InChIKey
QFXXRJSDEMCBPH-ARDNSNSESA-N
Compound name
(2S)-2-amino-4-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

267.07767 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08495 159.9
[M+Na]+ 290.06689 161.3
[M-H]- 266.07039 152.9
[M+NH4]+ 285.11149 172.2
[M+K]+ 306.04083 159.6
[M+H-H2O]+ 250.07493 153.8
[M+HCOO]- 312.07587 167.9
[M+CH3COO]- 326.09152 190.0
[M+Na-2H]- 288.05234 154.2
[M]+ 267.07712 158.7
[M]- 267.07822 158.7
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