CID 156582092

Oscillatoxin f

Structural Information

Molecular Formula
C26H38O4
SMILES
C[C@@H]1CC([C@@]2(CC1=O)C=C[C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C3=CC(=CC=C3)O)OC)C)(C)C
InChI
InChI=1S/C26H38O4/c1-17(10-11-23(29-6)20-8-7-9-21(27)14-20)24-18(2)12-13-26(30-24)16-22(28)19(3)15-25(26,4)5/h7-9,12-14,17-19,23-24,27H,10-11,15-16H2,1-6H3/t17-,18-,19+,23-,24+,26-/m0/s1
InChIKey
WNIXOWWYRPQPKS-GTFPVTLOSA-N
Compound name
(2R,3S,6R,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-1-oxaspiro[5.5]undec-4-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.277 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28428 202.5
[M+Na]+ 437.26622 206.5
[M-H]- 413.26972 209.4
[M+NH4]+ 432.31082 215.4
[M+K]+ 453.24016 204.4
[M+H-H2O]+ 397.27426 194.8
[M+HCOO]- 459.27520 213.3
[M+CH3COO]- 473.29085 227.9
[M+Na-2H]- 435.25167 199.7
[M]+ 414.27645 202.2
[M]- 414.27755 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.