Oscillatoxin e (C28H40O6)

Structural Information

Molecular Formula

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)OC)(C)C

InChI

InChI=1S/C28H40O6/c1-17(11-12-22(32-6)20-9-8-10-21(29)15-20)25-18(2)13-14-28(34-25)23(26(31)33-7)24(30)19(3)16-27(28,4)5/h8-10,13-15,17-19,22-23,25,29H,11-12,16H2,1-7H3/t17-,18-,19+,22-,23-,25+,28-/m0/s1

InChIKey

AEQCDICRJLJRFL-ODBFGXEDSA-N

Compound name

methyl (2R,3S,6S,7S,9R)-2-[(2S,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

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]+	473.289776	213.5
[M+Na]+	495.271718	217.2
[M-H]-	471.275224	220.3
[M+NH4]+	490.316323	223.9
[M+K]+	511.245658	216.5
[M+H-H2O]+	455.279760	206.0
[M+HCOO]-	517.280701	223.1
[M+CH3COO]-	531.296351	239.2
[M+Na-2H]-	493.257166	208.9
[M]+	472.28195142	216.0
[M]-	472.28304858	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.289776

213.5

[M+Na]+

495.271718

217.2

[M-H]-

471.275224

220.3

[M+NH4]+

490.316323

223.9

[M+K]+

511.245658

216.5

[M+H-H2O]+

455.279760

206.0

[M+HCOO]-

517.280701

223.1

[M+CH3COO]-

531.296351

239.2

[M+Na-2H]-

493.257166

208.9

[M]+

472.28195142

216.0

[M]-

472.28304858

216.0

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

Oscillatoxin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe