CID 75069229

G08159nz

Structural Information

Molecular Formula
C18H28O17
SMILES
CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)C(=O)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C18H28O17/c1-2-3(19)5(21)13(16(30)31-2)35-18-9(25)10(8(24)12(34-18)15(28)29)32-17-7(23)4(20)6(22)11(33-17)14(26)27/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)
InChIKey
ZQXWNXNNCNMCTA-UHFFFAOYSA-N
Compound name
6-[2-carboxy-3,5-dihydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

516.1326 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.13988 214.5
[M+Na]+ 539.12182 212.9
[M-H]- 515.12532 208.0
[M+NH4]+ 534.16642 213.6
[M+K]+ 555.09576 212.9
[M+H-H2O]+ 499.12986 208.0
[M+HCOO]- 561.13080 216.0
[M+CH3COO]- 575.14645 220.6
[M+Na-2H]- 537.10727 238.8
[M]+ 516.13205 212.9
[M]- 516.13315 212.9
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.