PubChemLite - Fusarenon x (C17H22O8)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO

InChI

InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1

InChIKey

XGCUCFKWVIWWNW-CAYGJDLQSA-N

Compound name

[(1S,2R,3S,7R,9R,10R,11S,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

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]+	355.13875	174.2
[M+Na]+	377.12069	184.5
[M-H]-	353.12419	179.2
[M+NH4]+	372.16529	188.5
[M+K]+	393.09463	184.2
[M+H-H2O]+	337.12873	172.9
[M+HCOO]-	399.12967	181.1
[M+CH3COO]-	413.14532	211.1
[M+Na-2H]-	375.10614	179.2
[M]+	354.13092	182.2
[M]-	354.13202	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.13875

174.2

[M+Na]+

377.12069

184.5

[M-H]-

353.12419

179.2

[M+NH4]+

372.16529

188.5

[M+K]+

393.09463

184.2

[M+H-H2O]+

337.12873

172.9

[M+HCOO]-

399.12967

181.1

[M+CH3COO]-

413.14532

211.1

[M+Na-2H]-

375.10614

179.2

[M]+

354.13092

182.2

[M]-

354.13202

182.2

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

Fusarenon x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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