Oscillatoxin f (C26H38O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.284276	202.5
[M+Na]+	437.266218	206.5
[M-H]-	413.269724	209.4
[M+NH4]+	432.310823	215.4
[M+K]+	453.240158	204.4
[M+H-H2O]+	397.274260	194.8
[M+HCOO]-	459.275201	213.3
[M+CH3COO]-	473.290851	227.9
[M+Na-2H]-	435.251666	199.7
[M]+	414.27645142	202.2
[M]-	414.27754858	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.284276

202.5

[M+Na]+

437.266218

206.5

[M-H]-

413.269724

209.4

[M+NH4]+

432.310823

215.4

[M+K]+

453.240158

204.4

[M+H-H2O]+

397.274260

194.8

[M+HCOO]-

459.275201

213.3

[M+CH3COO]-

473.290851

227.9

[M+Na-2H]-

435.251666

199.7

[M]+

414.27645142

202.2

[M]-

414.27754858

202.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Oscillatoxin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe