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]+ 571.32658 239.8
[M+Na]+ 593.30852 241.9
[M-H]- 569.31202 248.7
[M+NH4]+ 588.35312 245.1
[M+K]+ 609.28246 241.9
[M+H-H2O]+ 553.31656 232.7
[M+HCOO]- 615.31750 245.9
[M+CH3COO]- 629.33315 259.9
[M+Na-2H]- 591.29397 229.7
[M]+ 570.31875 244.6
[M]- 570.31985 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.