CID 171121064

R-protegenin b

Structural Information

Molecular Formula
C18H18O3
SMILES
C#CC#CC#CC#C/C=C/CCCCC[C@H](CC(=O)O)O
InChI
InChI=1S/C18H18O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h1,9-10,17,19H,11-16H2,(H,20,21)/b10-9+/t17-/m1/s1
InChIKey
OWJLXANXXIWKOO-OAGJVSPASA-N
Compound name
(E,3R)-3-hydroxyoctadec-9-en-11,13,15,17-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.12558 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 168.3
[M+Na]+ 305.11480 173.2
[M-H]- 281.11830 171.4
[M+NH4]+ 300.15940 171.7
[M+K]+ 321.08874 170.4
[M+H-H2O]+ 265.12284 161.0
[M+HCOO]- 327.12378 167.9
[M+CH3COO]- 341.13943 244.7
[M+Na-2H]- 303.10025 164.6
[M]+ 282.12503 163.3
[M]- 282.12613 163.3
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.