CID 168007573

Ectocarpin a

Structural Information

Molecular Formula
C18H28O3
SMILES
C/C=C/[C@@H]1C[C@H]2[C@@H]([C@H]1/C=C\CCCCCCCC(=O)O)O2
InChI
InChI=1S/C18H28O3/c1-2-10-14-13-16-18(21-16)15(14)11-8-6-4-3-5-7-9-12-17(19)20/h2,8,10-11,14-16,18H,3-7,9,12-13H2,1H3,(H,19,20)/b10-2+,11-8-/t14-,15+,16+,18-/m1/s1
InChIKey
IWYBFCQYGWQGDW-DEQZJPLVSA-N
Compound name
(Z)-10-[(1R,2S,3S,5S)-3-[(E)-prop-1-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 170.0
[M+Na]+ 315.19308 179.2
[M+NH4]+ 310.23768 176.6
[M+K]+ 331.16702 176.1
[M-H]- 291.19658 177.2
[M+Na-2H]- 313.17853 171.7
[M]+ 292.20331 174.1
[M]- 292.20441 174.1
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.