CID 156581231

Biselyngbyaside e

Structural Information

Molecular Formula
C33H52O9
SMILES
C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](CCC[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)\C)C)/C
InChI
InChI=1S/C33H52O9/c1-6-7-13-23(3)19-25-15-11-9-8-10-14-22(2)18-24(4)27(39-5)17-12-16-26(20-29(35)40-25)41-33-32(38)31(37)30(36)28(21-34)42-33/h6-11,18-19,22,25-28,30-34,36-38H,12-17,20-21H2,1-5H3/b7-6+,10-8+,11-9+,23-19-,24-18+/t22-,25+,26+,27-,28+,30+,31-,32+,33+/m0/s1
InChIKey
FVQSXDZUODATAD-SCZKAFFFSA-N
Compound name
(4R,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctadeca-9,13,15-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.36115 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.368426 245.9
[M+Na]+ 615.350368 244.9
[M-H]- 591.353874 246.5
[M+NH4]+ 610.394973 240.7
[M+K]+ 631.324308 243.8
[M+H-H2O]+ 575.358410 242.0
[M+HCOO]- 637.359351 247.3
[M+CH3COO]- 651.375001 246.8
[M+Na-2H]- 613.335816 233.7
[M]+ 592.36060142 239.8
[M]- 592.36169858 239.8
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.