CID 44140287

Biselyngbyaside

Structural Information

Molecular Formula
C34H52O9
SMILES
C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)\C)C)/C
InChI
InChI=1S/C34H52O9/c1-7-8-14-24(3)20-26-16-12-10-9-11-15-23(2)19-25(4)28(39-5)18-13-17-27(21-30(36)41-26)42-34-32(38)33(40-6)31(37)29(22-35)43-34/h7-13,17,19-20,23,26-29,31-35,37-38H,14-16,18,21-22H2,1-6H3/b8-7+,11-9+,12-10+,17-13+,24-20-,25-19+/t23-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1
InChIKey
QLNOFWPLTFNJPW-CMAVNLJPSA-N
Compound name
(4S,5E,8S,9E,11S,13E,15E,18R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

604.36115 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.36843 248.2
[M+Na]+ 627.35037 248.1
[M-H]- 603.35387 250.4
[M+NH4]+ 622.39497 243.2
[M+K]+ 643.32431 247.5
[M+H-H2O]+ 587.35841 243.6
[M+HCOO]- 649.35935 252.2
[M+CH3COO]- 663.37500 250.9
[M+Na-2H]- 625.33582 236.7
[M]+ 604.36060 245.5
[M]- 604.36170 245.5
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