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]+ 415.32068 202.6
[M+Na]+ 437.30262 206.2
[M-H]- 413.30612 204.4
[M+NH4]+ 432.34722 218.3
[M+K]+ 453.27656 201.1
[M+H-H2O]+ 397.31066 198.3
[M+HCOO]- 459.31160 203.6
[M+CH3COO]- 473.32725 207.7
[M+Na-2H]- 435.28807 200.7
[M]+ 414.31285 199.9
[M]- 414.31395 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.