CID 21635755

(r,r)-1,2,4-trihydroxy-16-heptadecene

Structural Information

Molecular Formula
C17H34O3
SMILES
C=CCCCCCCCCCCC[C@H](C[C@H](CO)O)O
InChI
InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2/t16-,17-/m1/s1
InChIKey
DFEHQWFIOMAGBM-IAGOWNOFSA-N
Compound name
(2R,4R)-heptadec-16-ene-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

168
Patents

286.2508 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.258076 179.1
[M+Na]+ 309.240018 180.2
[M-H]- 285.243524 173.1
[M+NH4]+ 304.284623 192.6
[M+K]+ 325.213958 176.1
[M+H-H2O]+ 269.248060 173.0
[M+HCOO]- 331.249001 193.6
[M+CH3COO]- 345.264651 199.1
[M+Na-2H]- 307.225466 176.1
[M]+ 286.25025142 181.1
[M]- 286.25134858 181.1
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

patents stripe