CID 168010377

Oscillatoxin b

Structural Information

Molecular Formula
C32H46O10
SMILES
C[C@H]1[C@@H]2C[C@]3(C(CC(/C(=C/C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)O)(C)C)O[C@@H]1[C@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC
InChI
InChI=1S/C32H46O10/c1-18(11-12-23(38-7)21-9-8-10-22(34)13-21)29-19(2)25-16-32(42-29)30(4,5)17-31(6,37)26(41-32)15-28(36)39-24(20(3)33)14-27(35)40-25/h8-10,13,15,18-20,23-25,29,33-34,37H,11-12,14,16-17H2,1-7H3/b26-15-/t18-,19+,20-,23+,24-,25+,29-,31?,32-/m1/s1
InChIKey
VGJHVHJVPWZOAH-DELNKCHWSA-N
Compound name
(1S,3R,4S,5S,9R,12Z)-14-hydroxy-9-[(1R)-1-hydroxyethyl]-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

590.3091 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.31638 243.1
[M+Na]+ 613.29832 245.3
[M-H]- 589.30182 244.1
[M+NH4]+ 608.34292 244.6
[M+K]+ 629.27226 250.4
[M+H-H2O]+ 573.30636 240.0
[M+HCOO]- 635.30730 239.1
[M+CH3COO]- 649.32295 255.6
[M+Na-2H]- 611.28377 240.7
[M]+ 590.30855 246.0
[M]- 590.30965 246.0
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

No patent data available for this compound.