CID 168010406

31-noroscillatoxin b

Structural Information

Molecular Formula
C31H44O10
SMILES
C[C@H]1[C@@H]2C[C@]3(C(CC(/C(=C/C(=O)O[C@H](CC(=O)O2)CO)/O3)(C)O)(C)C)O[C@@H]1[C@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC
InChI
InChI=1S/C31H44O10/c1-18(10-11-23(37-6)20-8-7-9-21(33)12-20)28-19(2)24-15-31(41-28)29(3,4)17-30(5,36)25(40-31)14-27(35)38-22(16-32)13-26(34)39-24/h7-9,12,14,18-19,22-24,28,32-33,36H,10-11,13,15-17H2,1-6H3/b25-14-/t18-,19+,22-,23+,24+,28-,30?,31-/m1/s1
InChIKey
YHHCTNRVZNNSHN-RYFCUMDUSA-N
Compound name
(1S,3R,4S,5S,9R,12Z)-14-hydroxy-9-(hydroxymethyl)-3-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.29346 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.30074 239.5
[M+Na]+ 599.28268 242.3
[M-H]- 575.28618 240.7
[M+NH4]+ 594.32728 241.6
[M+K]+ 615.25662 246.9
[M+H-H2O]+ 559.29072 235.9
[M+HCOO]- 621.29166 236.7
[M+CH3COO]- 635.30731 251.8
[M+Na-2H]- 597.26813 238.4
[M]+ 576.29291 242.5
[M]- 576.29401 242.5
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.