CID 154699522

Ns00117285

Structural Information

Molecular Formula
C16H24O7
SMILES
CC1=CCC(CC1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=C)C
InChI
InChI=1S/C16H24O7/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/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21)/t9?,10?,11-,12-,13+,14-,16?/m0/s1
InChIKey
BVXOWZPSSZQRID-FVMLSKNMSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.1522 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.159476 174.8
[M+Na]+ 351.141418 178.5
[M-H]- 327.144924 176.2
[M+NH4]+ 346.186023 184.7
[M+K]+ 367.115358 177.3
[M+H-H2O]+ 311.149460 168.7
[M+HCOO]- 373.150401 183.8
[M+CH3COO]- 387.166051 204.2
[M+Na-2H]- 349.126866 170.2
[M]+ 328.15165142 170.9
[M]- 328.15274858 170.9
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.