CID 21777807

Zooxanthellactone

Structural Information

Molecular Formula
C22H30O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H]1CCC(=O)O1
InChI
InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22(23)24-21/h3-4,6-7,9-10,12-13,15-18,21H,2,5,8,11,14,19-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1
InChIKey
WCLSJZFZJIIXNP-HBUOOPIGSA-N
Compound name
(5S)-5-[(1E,3Z,6Z,9Z,12Z,15Z)-octadeca-1,3,6,9,12,15-hexaenyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.22458 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.23186 187.0
[M+Na]+ 349.21380 190.3
[M-H]- 325.21730 188.6
[M+NH4]+ 344.25840 201.7
[M+K]+ 365.18774 183.3
[M+H-H2O]+ 309.22184 180.3
[M+HCOO]- 371.22278 206.0
[M+CH3COO]- 385.23843 206.9
[M+Na-2H]- 347.19925 184.4
[M]+ 326.22403 188.0
[M]- 326.22513 188.0
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

patents stripe