PubChemLite - Nivalenol (C15H20O7)

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)O)C)CO

InChI

InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1

InChIKey

UKOTXHQERFPCBU-YQPARWETSA-N

Compound name

(1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-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]+	313.12818	168.0
[M+Na]+	335.11012	178.3
[M+NH4]+	330.15472	179.0
[M+K]+	351.08406	173.7
[M-H]-	311.11362	177.1
[M+Na-2H]-	333.09557	172.1
[M]+	312.12035	173.6
[M]-	312.12145	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.12818

168.0

[M+Na]+

335.11012

178.3

[M+NH4]+

330.15472

179.0

[M+K]+

351.08406

173.7

[M-H]-

311.11362

177.1

[M+Na-2H]-

333.09557

172.1

[M]+

312.12035

173.6

[M]-

312.12145

173.6

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

Nivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe