CID 6122810

Sarmentosine

Structural Information

Molecular Formula
C11H17NO7
SMILES
C(/C=C(\CO)/C#N)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1-
InChIKey
FWAYDNJCBHNWQD-BHQIHCQQSA-N
Compound name
(Z)-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

275.1005 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10778 156.8
[M+Na]+ 298.08972 163.4
[M-H]- 274.09322 154.5
[M+NH4]+ 293.13432 167.3
[M+K]+ 314.06366 162.2
[M+H-H2O]+ 258.09776 145.3
[M+HCOO]- 320.09870 166.3
[M+CH3COO]- 334.11435 199.2
[M+Na-2H]- 296.07517 156.6
[M]+ 275.09995 150.2
[M]- 275.10105 150.2
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.