CID 171990316

Debromooscillatoxin g

Structural Information

Molecular Formula
C33H46O8
SMILES
C[C@@H]\1CC(C2=C(/C1=C/C(=O)O[C@@H]3CC(=O)O[C@@H]3C)[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)C)OC)(C)C
InChI
InChI=1S/C33H46O8/c1-18(12-13-25(37-7)22-10-9-11-23(34)14-22)30-20(3)31(38-8)29-24(19(2)17-33(5,6)32(29)41-30)15-27(35)40-26-16-28(36)39-21(26)4/h9-11,14-15,18-21,25-26,30-31,34H,12-13,16-17H2,1-8H3/b24-15+/t18-,19+,20+,21+,25-,26+,30+,31+/m0/s1
InChIKey
IIGADLYPHKXTQF-JMEDKLENSA-N
Compound name
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (2E)-2-[(2R,3R,4R,6R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4-methoxy-3,6,8,8-tetramethyl-3,4,6,7-tetrahydro-2H-chromen-5-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.3193 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.326576 239.8
[M+Na]+ 593.308518 241.9
[M-H]- 569.312024 248.7
[M+NH4]+ 588.353123 245.1
[M+K]+ 609.282458 241.9
[M+H-H2O]+ 553.316560 232.7
[M+HCOO]- 615.317501 245.9
[M+CH3COO]- 629.333151 259.9
[M+Na-2H]- 591.293966 229.7
[M]+ 570.31875142 244.6
[M]- 570.31984858 244.6
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.