CID 91819857

Malonyl-furaneol glucopyranoside

Structural Information

Molecular Formula
C15H20O11
SMILES
CC1C(=O)C(=C(O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C15H20O11/c1-5-10(19)14(6(2)24-5)26-15-13(22)12(21)11(20)7(25-15)4-23-9(18)3-8(16)17/h5,7,11-13,15,20-22H,3-4H2,1-2H3,(H,16,17)/t5?,7-,11-,12+,13-,15+/m1/s1
InChIKey
QJYOBEMAMLWZTF-ALQFCZPRSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-(2,5-dimethyl-4-oxofuran-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

376.10056 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.107836 177.2
[M+Na]+ 399.089778 182.2
[M-H]- 375.093284 180.2
[M+NH4]+ 394.134383 185.6
[M+K]+ 415.063718 184.2
[M+H-H2O]+ 359.097820 171.9
[M+HCOO]- 421.098761 188.7
[M+CH3COO]- 435.114411 211.2
[M+Na-2H]- 397.075226 173.7
[M]+ 376.10001142 181.3
[M]- 376.10110858 181.3
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.