CID 20837987

93980-67-7

Structural Information

Molecular Formula
C28H54O3
SMILES
CCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O
InChI
InChI=1S/C28H54O3/c1-3-5-7-9-10-15-18-22-26-31-28(30)25-21-17-14-12-11-13-16-20-24-27(29)23-19-8-6-4-2/h16,20,27,29H,3-15,17-19,21-26H2,1-2H3/b20-16-/t27-/m1/s1
InChIKey
TXWLKCGKLFGYNO-VNMNUEHBSA-N
Compound name
decyl (Z,12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

438.4073 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.414576 225.6
[M+Na]+ 461.396518 223.4
[M-H]- 437.400024 210.2
[M+NH4]+ 456.441123 223.3
[M+K]+ 477.370458 217.8
[M+H-H2O]+ 421.404560 217.2
[M+HCOO]- 483.405501 231.3
[M+CH3COO]- 497.421151 234.3
[M+Na-2H]- 459.381966 218.1
[M]+ 438.40675142 224.2
[M]- 438.40784858 224.2
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