CID 173909

Hawkinsin

Structural Information

Molecular Formula
C11H17NO6S
SMILES
C1C(C=CC(C1SCC(C(=O)O)N)(CC(=O)O)O)O
InChI
InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)
InChIKey
SPXVLTDISXZSFM-UHFFFAOYSA-N
Compound name
2-amino-3-[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

55
Patents

291.07767 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08495 162.4
[M+Na]+ 314.06689 165.4
[M-H]- 290.07039 158.9
[M+NH4]+ 309.11149 176.1
[M+K]+ 330.04083 162.7
[M+H-H2O]+ 274.07493 157.8
[M+HCOO]- 336.07587 170.6
[M+CH3COO]- 350.09152 192.8
[M+Na-2H]- 312.05234 159.9
[M]+ 291.07712 159.7
[M]- 291.07822 159.7
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