CID 131753169

Setariol

Structural Information

Molecular Formula
C27H42O3
SMILES
CC(CCCC(=C)C1CCC2(C1(CCC34C2=CCC5C3(C4)CCC(C5)O)C)O)CO
InChI
InChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3
InChIKey
LHQZNTIWWWUEJH-UHFFFAOYSA-N
Compound name
15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-6,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.320676 202.6
[M+Na]+ 437.302618 206.2
[M-H]- 413.306124 204.4
[M+NH4]+ 432.347223 218.3
[M+K]+ 453.276558 201.1
[M+H-H2O]+ 397.310660 198.3
[M+HCOO]- 459.311601 203.6
[M+CH3COO]- 473.327251 207.7
[M+Na-2H]- 435.288066 200.7
[M]+ 414.31285142 199.9
[M]- 414.31394858 199.9
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.