CID 154699981

Ns00117697

Structural Information

Molecular Formula
C16H22O7
SMILES
CC1=C(C=C(C=C1)C(C)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1
InChIKey
TZRSIUKJGIWYEN-AKFOCJAPSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.13657 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.143846 173.5
[M+Na]+ 349.125788 178.9
[M-H]- 325.129294 175.8
[M+NH4]+ 344.170393 183.8
[M+K]+ 365.099728 178.1
[M+H-H2O]+ 309.133830 167.0
[M+HCOO]- 371.134771 185.4
[M+CH3COO]- 385.150421 203.9
[M+Na-2H]- 347.111236 170.6
[M]+ 326.13602142 173.1
[M]- 326.13711858 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.