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]+ 377.10784 177.2
[M+Na]+ 399.08978 182.2
[M-H]- 375.09328 180.2
[M+NH4]+ 394.13438 185.6
[M+K]+ 415.06372 184.2
[M+H-H2O]+ 359.09782 171.9
[M+HCOO]- 421.09876 188.7
[M+CH3COO]- 435.11441 211.2
[M+Na-2H]- 397.07523 173.7
[M]+ 376.10001 181.3
[M]- 376.10111 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.