CID 171121134

Solacetal d

Structural Information

Molecular Formula
C28H44O8
SMILES
CCCCC/C=C\[C@@H]1[C@H]([C@@H](O[C@@H](O1)C2=CC(=C(C(=C2)OC)O)OC)CCCCCCCC(=O)OC)O
InChI
InChI=1S/C28H44O8/c1-5-6-7-9-12-15-21-26(30)22(16-13-10-8-11-14-17-25(29)34-4)36-28(35-21)20-18-23(32-2)27(31)24(19-20)33-3/h12,15,18-19,21-22,26,28,30-31H,5-11,13-14,16-17H2,1-4H3/b15-12-/t21-,22+,26-,28-/m1/s1
InChIKey
WCGSGSGEWBWAQG-ZWALSSILSA-N
Compound name
methyl 8-[(2S,4S,5S,6R)-6-[(Z)-hept-1-enyl]-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dioxan-4-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.30362 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.31090 229.9
[M+Na]+ 531.29284 231.4
[M-H]- 507.29634 233.3
[M+NH4]+ 526.33744 232.7
[M+K]+ 547.26678 230.1
[M+H-H2O]+ 491.30088 220.3
[M+HCOO]- 553.30182 241.1
[M+CH3COO]- 567.31747 242.9
[M+Na-2H]- 529.27829 224.0
[M]+ 508.30307 239.0
[M]- 508.30417 239.0
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.