CID 168010343

30-methyloscillatoxin d

Structural Information

Molecular Formula
C32H44O8
SMILES
C[C@@H]1CC([C@]2(C=C[C@@H]([C@H](O2)[C@H](C)CC[C@@H](C3=CC(=CC=C3)O)OC)C)[C@@H](C1=O)C(=O)O[C@@H]4CC(=O)OC4C)(C)C
InChI
InChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19+,20-,21?,24+,25-,27+,29-,32+/m1/s1
InChIKey
PRHBNKNLOZFUEA-RDVILQHLSA-N
Compound name
[(3R)-2-methyl-5-oxooxolan-3-yl] (2R,3S,6S,7S,9R)-2-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.3036 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.31088 231.7
[M+Na]+ 579.29282 234.3
[M-H]- 555.29632 242.1
[M+NH4]+ 574.33742 238.7
[M+K]+ 595.26676 235.0
[M+H-H2O]+ 539.30086 225.1
[M+HCOO]- 601.30180 238.6
[M+CH3COO]- 615.31745 254.7
[M+Na-2H]- 577.27827 223.5
[M]+ 556.30305 234.6
[M]- 556.30415 234.6
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.