CID 71694406

Compound np-000882

Structural Information

Molecular Formula

C₁₉H₃₄O₉

SMILES

CC(/C=C/C1(C(CC(CC1(C)O)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+

InChIKey

XZRJEYQBLXDNNU-AATRIKPKSA-N

Compound name

2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 406.22028 Da
Monoisotopic Mass: -1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	407.227556	192.3
[M+Na]+	429.209498	196.1
[M-H]-	405.213004	189.7
[M+NH4]+	424.254103	203.5
[M+K]+	445.183438	195.4
[M+H-H2O]+	389.217540	190.1
[M+HCOO]-	451.218481	195.3
[M+CH3COO]-	465.234131	212.4
[M+Na-2H]-	427.194946	190.5
[M]+	406.21973142	189.6
[M]-	406.22082858	189.6

Literature stripe

literature stripe

Patent stripe

patents stripe