CID 90471114

228850-27-9

Structural Information

Molecular Formula
C19H31NO10
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCCCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C19H31NO10/c21-11-12-16(25)17(26)18(27)19(29-12)28-10-6-4-2-1-3-5-7-15(24)30-20-13(22)8-9-14(20)23/h12,16-19,21,25-27H,1-11H2/t12-,16-,17+,18+,19+/m1/s1
InChIKey
XNUKVHNQJWJDEG-KYBNSWPASA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.1948 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.20208 196.9
[M+Na]+ 456.18402 198.5
[M-H]- 432.18752 196.2
[M+NH4]+ 451.22862 202.5
[M+K]+ 472.15796 197.6
[M+H-H2O]+ 416.19206 189.7
[M+HCOO]- 478.19300 206.0
[M+CH3COO]- 492.20865 220.3
[M+Na-2H]- 454.16947 191.0
[M]+ 433.19425 199.3
[M]- 433.19535 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.