CID 157010078

(5z)-4-(carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylic acid

Structural Information

Molecular Formula
C16H22O11
SMILES
C/C=C\1/C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O
InChI
InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2-
InChIKey
PNMNSRMFRJNZFD-KXFIGUGUSA-N
Compound name
(5Z)-4-(carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1162 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12348 185.5
[M+Na]+ 413.10542 190.2
[M+NH4]+ 408.15002 185.4
[M+K]+ 429.07936 192.5
[M-H]- 389.10892 183.6
[M+Na-2H]- 411.09087 180.3
[M]+ 390.11565 184.6
[M]- 390.11675 184.6
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.